N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 336959
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H16N6O/c24-17(22-15-11-19-14-5-1-2-7-23(14)15)13-9-20-16(21-10-13)12-4-3-6-18-8-12/h3-4,6,8-11H,1-2,5,7H2,(H,22,24)
• InChIKey: CCGBLINJLBVQFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: 2-pyridin-3-yl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.145742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38340253
• LogD (pH = 7.4): 1.0587281
• Log P: 1.0879667
• 摩尔折射率: 100.5518 cm^3
• 极化性: 33.834785 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.25
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 3