3-[(isoquinolin-5-ylmethyl)(methyl)amino]-N-(thiophen-2-ylmethyl)propanamide

• ChemBase编号: 691351
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c1(c2c(cncc2)ccc1)CN(CCC(=O)NCc1sccc1)C
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)CCC(=O)NCc1cccs1
• InChI: InChI=1S/C19H21N3OS/c1-22(10-8-19(23)21-13-17-6-3-11-24-17)14-16-5-2-4-15-12-20-9-7-18(15)16/h2-7,9,11-12H,8,10,13-14H2,1H3,(H,21,23)
• InChIKey: IHFUOKWVNHWRBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(isoquinolin-5-ylmethyl)(methyl)amino]-N-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: 3-[(isoquinolin-5-ylmethyl)(methyl)amino]-N-(thiophen-2-ylmethyl)propanamide
• 别名: 3-[(isoquinolin-5-ylmethyl)(methyl)amino]-N-(2-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.485104
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.94885385
• LogD (pH = 7.4): 0.5518757
• Log P: 2.455531
• 摩尔折射率: 97.8994 cm^3
• 极化性: 38.978207 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.94
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7