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

• ChemBase编号: 598995
• 分子式: C13H15N5O2
• 平均质量: 273.2905
• 单一同位素质量: 273.12257475
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C13H15N5O2/c1-20-13-15-6-9(7-16-13)12(19)17-11-8-14-10-4-2-3-5-18(10)11/h6-8H,2-5H2,1H3,(H,17,19)
• InChIKey: YIWTZMCJKNOREI-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-methoxypyrimidine-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methoxypyrimidine-5-carboxamide
• 别名: 2-methoxy-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.988374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.01199697
• LogD (pH = 7.4): 0.62327176
• Log P: 0.6518684
• 摩尔折射率: 73.7068 cm^3
• 极化性: 27.036873 Å^3
• 极化表面积: 81.93 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: 0.35
• LOG S: -2.8
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 3