methyl[(1-methyl-1H-imidazol-2-yl)methyl]({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)amine

• ChemBase编号: 478296
• 分子式: C15H19N5
• 平均质量: 269.34486
• 单一同位素质量: 269.16404563
• SMILES: c1(nc(n2c1cccc2)C)CN(Cc1n(ccn1)C)C
• Canonical SMILES: CN(Cc1nccn1C)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C15H19N5/c1-12-17-13(14-6-4-5-8-20(12)14)10-18(2)11-15-16-7-9-19(15)3/h4-9H,10-11H2,1-3H3
• InChIKey: VKQHCBWRFCBWQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-imidazol-2-yl)methyl]({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)amine
• IUPAC传统名: methyl({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: N-methyl-1-(1-methyl-1H-imidazol-2-yl)-N-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5699065
• LogD (pH = 7.4): -0.0038197336
• Log P: 0.46018466
• 摩尔折射率: 80.589 cm^3
• 极化性: 30.945673 Å^3
• 极化表面积: 38.36 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: 1.08
• LOG S: -1.08
• 极化表面积: 38.36 Å^2
• 可自由旋转的化学键: 4