(isoquinolin-5-ylmethyl)(methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 490269
• 分子式: C20H23N3
• 平均质量: 305.41672
• 单一同位素质量: 305.18919775
• SMILES: c1(CN(C(Cc2nccc(c2)C)C)C)c2c(cncc2)ccc1
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C20H23N3/c1-15-7-10-22-19(11-15)12-16(2)23(3)14-18-6-4-5-17-13-21-9-8-20(17)18/h4-11,13,16H,12,14H2,1-3H3
• InChIKey: JDSPTVDKYIOZAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (isoquinolin-5-ylmethyl)(methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: (isoquinolin-5-ylmethyl)(methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• 别名: (isoquinolin-5-ylmethyl)methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.09176713
• LogD (pH = 7.4): 1.1834544
• Log P: 3.4417286
• 摩尔折射率: 94.9869 cm^3
• 极化性: 38.173122 Å^3
• 极化表面积: 29.02 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: 3.06
• LOG S: -1.73
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5