N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide

• ChemBase编号: 5626
• 分子式: C12H15N3O2S
• 平均质量: 265.3314
• 单一同位素质量: 265.08849774
• SMILES: c1(cccc2cnccc12)S(=O)(=O)NCCNC
• Canonical SMILES: CNCCNS(=O)(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C12H15N3O2S/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12/h2-6,9,13,15H,7-8H2,1H3
• InChIKey: PJWUXKNZVMEPPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylamino)ethyl]isoquinoline-5-sulfonamide
• IUPAC传统名: protein kinase inhibitor H-8
• 别名: N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOLINESULFONAMIDE; H-8; N-[2-(Methylamino)ethyl]-5-isoquinolinesulfonamide Dihydrochloride

登记号

• CAS号: 84478-11-5
• PubChem SID: 160969054; 99444468
• PubChem CID: 3540

理论计算性质

JChem

• Acid pKa: 10.072229
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8287084
• LogD (pH = 7.4): -1.3512827
• Log P: -0.10264419
• 摩尔折射率: 70.1303 cm^3
• 极化性: 29.263464 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.0
• LOG S: -2.64
• 溶解度: 6.14e-01 g/l

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: Off-White Solid
• 熔点: 213-215°C dec.

安全信息

• 保存条件: -20°C Freezer

详细说明

DrugBank - DB07997

Drug information: experimental

Toronto Research Chemicals - M286200

Active inhibitor of cyclic-nucleotide-dependent protein kinases.

参考文献

• Hidada, H., et al.: Biochemistry, 23, 5036 (1984)