N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 681820
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(n2c(nc1)cccc2)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1cnc2n1cccc2)CCc1ccccn1
• InChI: InChI=1S/C22H22N6O/c1-27(14-10-18-8-2-4-11-23-18)21-17(7-6-12-24-21)15-26-22(29)19-16-25-20-9-3-5-13-28(19)20/h2-9,11-13,16H,10,14-15H2,1H3,(H,26,29)
• InChIKey: UDIFTPBAPBUJHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]imidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.147587
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7393459
• LogD (pH = 7.4): 1.756855
• Log P: 1.7884543
• 摩尔折射率: 113.6197 cm^3
• 极化性: 41.941353 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.67
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 7