4-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 841039
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2c3c(cncc3)ccc2)C)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C19H21N3O2S/c1-20-25(23,24)18-8-6-15(7-9-18)13-22(2)14-17-5-3-4-16-12-21-11-10-19(16)17/h3-12,20H,13-14H2,1-2H3
• InChIKey: JVXJUEZWUJUWBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}-N-methylbenzenesulfonamide
• 别名: 4-{[(isoquinolin-5-ylmethyl)(methyl)amino]methyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.18601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7498124
• LogD (pH = 7.4): 1.0660051
• Log P: 2.085322
• 摩尔折射率: 100.5612 cm^3
• 极化性: 40.70473 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -2.78
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5