(isoquinolin-5-ylmethyl)(propyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 437514
• 分子式: C19H21N3
• 平均质量: 291.39014
• 单一同位素质量: 291.17354769
• SMILES: c1(c2c(cncc2)ccc1)CN(Cc1cnccc1)CCC
• Canonical SMILES: CCCN(Cc1cccc2c1ccnc2)Cc1cccnc1
• InChI: InChI=1S/C19H21N3/c1-2-11-22(14-16-5-4-9-20-12-16)15-18-7-3-6-17-13-21-10-8-19(17)18/h3-10,12-13H,2,11,14-15H2,1H3
• InChIKey: QFKPEDUTQLAIAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)(propyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: (isoquinolin-5-ylmethyl)(propyl)(pyridin-3-ylmethyl)amine
• 别名: (isoquinolin-5-ylmethyl)propyl(pyridin-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22054018
• LogD (pH = 7.4): 1.435365
• Log P: 3.072578
• 摩尔折射率: 90.6223 cm^3
• 极化性: 36.48754 Å^3
• 极化表面积: 29.02 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: 2.98
• LOG S: -1.56
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 6