2-methyl-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 717814
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(n2c(nc1C)cccc2)C(=O)NC(c1c(n(nc1)c1ncccc1)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccn1)NC(=O)c1c(C)nc2n1cccc2
• InChI: InChI=1S/C20H20N6O/c1-13(16-12-22-26(15(16)3)17-8-4-6-10-21-17)24-20(27)19-14(2)23-18-9-5-7-11-25(18)19/h4-13H,1-3H3,(H,24,27)
• InChIKey: HSMOSHPNPVLXIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: 2-methyl-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}imidazo[1,2-a]pyridine-3-carboxamide
• 别名: 2-methyl-N-[1-(5-methyl-1-pyridin-2-yl-1H-pyrazol-4-yl)ethyl]imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.995498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6203675
• LogD (pH = 7.4): 1.6875188
• Log P: 1.6884501
• 摩尔折射率: 105.0799 cm^3
• 极化性: 38.44129 Å^3
• 极化表面积: 77.11 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: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.54
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4