(isoquinolin-5-ylmethyl)(methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase编号: 586166
• 分子式: C19H22N4S
• 平均质量: 338.46978
• 单一同位素质量: 338.15651772
• SMILES: c1(ncc(s1)CN(Cc1c2c(cncc2)ccc1)C)N1CCCC1
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C19H22N4S/c1-22(13-16-6-4-5-15-11-20-8-7-18(15)16)14-17-12-21-19(24-17)23-9-2-3-10-23/h4-8,11-12H,2-3,9-10,13-14H2,1H3
• InChIKey: GEHPBBVIJWOJHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)(methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: (isoquinolin-5-ylmethyl)(methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• 别名: (5-isoquinolinylmethyl)methyl{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6699199
• LogD (pH = 7.4): 2.5203545
• Log P: 3.4002435
• 摩尔折射率: 99.942 cm^3
• 极化性: 39.14233 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.46
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5