dimethyl({[6-(6-methylquinolin-3-yl)pyridin-3-yl]methyl})amine

• ChemBase编号: 574419
• 分子式: C18H19N3
• 平均质量: 277.36356
• 单一同位素质量: 277.15789762
• SMILES: c1(cc2c(nc1)ccc(c2)C)c1ncc(CN(C)C)cc1
• Canonical SMILES: CN(Cc1ccc(nc1)c1cnc2c(c1)cc(cc2)C)C
• InChI: InChI=1S/C18H19N3/c1-13-4-6-17-15(8-13)9-16(11-20-17)18-7-5-14(10-19-18)12-21(2)3/h4-11H,12H2,1-3H3
• InChIKey: KIPGHOOEBKFNBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[6-(6-methylquinolin-3-yl)pyridin-3-yl]methyl})amine
• IUPAC传统名: dimethyl({[6-(6-methylquinolin-3-yl)pyridin-3-yl]methyl})amine
• 别名: N,N-dimethyl-1-[6-(6-methylquinolin-3-yl)pyridin-3-yl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7123396
• LogD (pH = 7.4): 2.4937418
• Log P: 3.4011219
• 摩尔折射率: 86.1705 cm^3
• 极化性: 36.023018 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.44
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 3