N-(2-{[3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide dihydrochloride

• ChemBase编号: 105122
• 分子式: C20H22BrCl2N3O2S
• 平均质量: 519.28258
• 单一同位素质量: 516.99931532
• SMILES: Cl.Cl.Brc1ccc(/C=C/CNCCNS(=O)(=O)c2cccc3cnccc23)cc1
• Canonical SMILES: Brc1ccc(cc1)/C=C/CNCCNS(=O)(=O)c1cccc2c1ccnc2.Cl.Cl
• InChI: InChI=1S/C20H20BrN3O2S.2ClH/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20;;/h1-10,12,15,22,24H,11,13-14H2;2*1H
• InChIKey: GELOGQJVGPIKAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide dihydrochloride; N-(2-{[(2E)-3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide dihydrochloride
• IUPAC传统名: N-(2-{[3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide dihydrochloride; N-(2-{[(2E)-3-(4-bromophenyl)prop-2-en-1-yl]amino}ethyl)isoquinoline-5-sulfonamide dihydrochloride
• 别名: H-89; N-(2-(p-BROMOCINNAMYL-AMINO)ETHYL)-5-ISO-QUINOLINESULFONAMIDE DIHYDROCHLORIDE; H 89 2HCl

登记号

• CAS号: 127243-85-0; 130964-39-5
• PubChem SID: 162093313
• PubChem CID: 5702541

理论计算性质

• Acid pKa: 10.041068
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7977911
• LogD (pH = 7.4): 2.5343072
• Log P: 3.2284625
• 摩尔折射率: 112.6843 cm^3
• 极化性: 45.041603 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: 0°C

药理学性质

• 作用靶点: S6 Kinase

产品相关信息

• 纯度: 99%
• 成盐信息: 2HCl

详细说明

MP Biomedicals - 02158878

Dihydrochloride
Purity: 99%
Specific and potent inhibitor of PKA.

参考文献

• Nishizuka, Y., Science , 233 : 305, (1986).