methyl({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)(quinolin-5-ylmethyl)amine

• ChemBase编号: 498975
• 分子式: C20H20N4
• 平均质量: 316.3996
• 单一同位素质量: 316.16879666
• SMILES: c1(nc(n2c1cccc2)C)CN(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(Cc1nc(n2c1cccc2)C)Cc1cccc2c1cccn2
• InChI: InChI=1S/C20H20N4/c1-15-22-19(20-10-3-4-12-24(15)20)14-23(2)13-16-7-5-9-18-17(16)8-6-11-21-18/h3-12H,13-14H2,1-2H3
• InChIKey: DTBFRYINVNCLFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)(quinolin-5-ylmethyl)amine
• IUPAC传统名: methyl({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)(quinolin-5-ylmethyl)amine
• 别名: N-methyl-1-(3-methylimidazo[1,5-a]pyridin-1-yl)-N-(5-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.36930817
• LogD (pH = 7.4): 1.6870923
• Log P: 2.4394667
• 摩尔折射率: 97.3318 cm^3
• 极化性: 39.100075 Å^3
• 极化表面积: 33.43 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: 0
• Log P: 2.85
• LOG S: -4.04
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 4