(isoquinolin-5-ylmethyl)(methyl)(pyrrolidin-3-ylmethyl)amine

• ChemBase编号: 513637
• 分子式: C16H21N3
• 平均质量: 255.35804
• 单一同位素质量: 255.17354769
• SMILES: c1(c2c(cncc2)ccc1)CN(CC1CNCC1)C
• Canonical SMILES: CN(Cc1cccc2c1ccnc2)CC1CNCC1
• InChI: InChI=1S/C16H21N3/c1-19(11-13-5-7-17-9-13)12-15-4-2-3-14-10-18-8-6-16(14)15/h2-4,6,8,10,13,17H,5,7,9,11-12H2,1H3
• InChIKey: NRVFOUWEMDKYFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)(methyl)(pyrrolidin-3-ylmethyl)amine
• IUPAC传统名: (isoquinolin-5-ylmethyl)(methyl)(pyrrolidin-3-ylmethyl)amine
• 别名: (5-isoquinolinylmethyl)methyl(3-pyrrolidinylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.7429237
• LogD (pH = 7.4): -2.8341198
• Log P: 1.3877939
• 摩尔折射率: 79.1686 cm^3
• 极化性: 32.260033 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -1.41
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 4