N-(2-aminoethyl)isoquinoline-5-sulfonamide

• ChemBase编号: 160125
• 分子式: C11H13N3O2S
• 平均质量: 251.30482
• 单一同位素质量: 251.07284767
• SMILES: c1ccc2c(c1S(=O)(=O)NCCN)ccnc2
• Canonical SMILES: NCCNS(=O)(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C11H13N3O2S/c12-5-7-14-17(15,16)11-3-1-2-9-8-13-6-4-10(9)11/h1-4,6,8,14H,5,7,12H2
• InChIKey: DCVZSHVZGVWQKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-aminoethyl)isoquinoline-5-sulfonamide
• IUPAC传统名: N-(2-aminoethyl)isoquinoline-5-sulfonamide
• 别名: H-9; N-(2-Aminoethyl)-5-isoquinolinesulfonamide DihydrochlorideDISCONTINUED See A609001

登记号

• CAS号: 116700-36-8
• PubChem SID: 162254260
• PubChem CID: 3544

理论计算性质

• Acid pKa: 10.0892
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.160425
• LogD (pH = 7.4): -1.9382693
• Log P: -0.512082
• 摩尔折射率: 65.3557 cm^3
• 极化性: 27.421032 Å^3
• 极化表面积: 85.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: White Crystalline Solid
• 熔点: 250-255°C dec.

详细说明

Toronto Research Chemicals - A609000

A potent competitive inhibitor of protein kinase C, cGMP-, and cAMP-dependent protein kinase with respect to ATP.

参考文献

• Hidaka, H., et al.: J. of Biol. Chem., 260, 5, 2922 (1985)