(isoquinolin-5-ylmethyl)(methyl)[(1-propyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 527986
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: c1(n(ccn1)CCC)CN(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CCCn1ccnc1CN(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C18H22N4/c1-3-10-22-11-9-20-18(22)14-21(2)13-16-6-4-5-15-12-19-8-7-17(15)16/h4-9,11-12H,3,10,13-14H2,1-2H3
• InChIKey: ZOKJKUVRSDMBOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)(methyl)[(1-propyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: (isoquinolin-5-ylmethyl)(methyl)[(1-propylimidazol-2-yl)methyl]amine
• 别名: (5-isoquinolinylmethyl)methyl[(1-propyl-1H-imidazol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7972317
• LogD (pH = 7.4): 2.2585068
• Log P: 2.468623
• 摩尔折射率: 89.9577 cm^3
• 极化性: 35.90861 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -2.68
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6