2-amino-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 319224
• 分子式: C13H16N6O
• 平均质量: 272.30574
• 单一同位素质量: 272.13855916
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c(nc(nc1)N)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C13H16N6O/c1-8-9(6-16-13(14)17-8)12(20)18-11-7-15-10-4-2-3-5-19(10)11/h6-7H,2-5H2,1H3,(H,18,20)(H2,14,16,17)
• InChIKey: LPTDCKBBCOEJAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-methylpyrimidine-5-carboxamide
• 别名: 2-amino-4-methyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.040075
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5534577
• LogD (pH = 7.4): 0.08351419
• Log P: 0.11198391
• 摩尔折射率: 76.5355 cm^3
• 极化性: 27.397423 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.37
• LOG S: -1.5
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 2