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

• ChemBase编号: 445723
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: c1(n2c(nc1C)cccc2)CN(Cc1c(nccc1)N)C
• Canonical SMILES: CN(Cc1c(C)nc2n1cccc2)Cc1cccnc1N
• InChI: InChI=1S/C16H19N5/c1-12-14(21-9-4-3-7-15(21)19-12)11-20(2)10-13-6-5-8-18-16(13)17/h3-9H,10-11H2,1-2H3,(H2,17,18)
• InChIKey: AWKNCUBMLVSMNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)amino]methyl}pyridin-2-amine
• 别名: 3-({methyl[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]amino}methyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0230538
• LogD (pH = 7.4): 0.752641
• Log P: 1.0246497
• 摩尔折射率: 86.4177 cm^3
• 极化性: 31.937546 Å^3
• 极化表面积: 59.45 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: 1
• Log P: 1.84
• LOG S: -1.82
• 极化表面积: 59.45 Å^2
• 可自由旋转的化学键: 4