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

• ChemBase编号: 828474
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(n2c(nc1C)cccc2)C(=O)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NC(=O)c1c(C)nc2n1cccc2
• InChI: InChI=1S/C21H20N6O/c1-13-17(12-23-20(25-13)16-7-9-22-10-8-16)14(2)26-21(28)19-15(3)24-18-6-4-5-11-27(18)19/h4-12,14H,1-3H3,(H,26,28)
• InChIKey: AGPRBGYKFXGKME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.002747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4879354
• LogD (pH = 7.4): 1.5582901
• Log P: 1.5592624
• 摩尔折射率: 117.9219 cm^3
• 极化性: 40.517822 Å^3
• 极化表面积: 85.07 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.14
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 4