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

• ChemBase编号: 618681
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C(C)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C15H19N5O2/c1-9(2)13-17-7-10(15(22)19-13)14(21)18-12-8-16-11-5-3-4-6-20(11)12/h7-9H,3-6H2,1-2H3,(H,18,21)(H,17,19,22)
• InChIKey: SQAHSRIXIZVNDC-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}-6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-isopropyl-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: 2-isopropyl-6-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.950478
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0837193
• LogD (pH = 7.4): 0.70629317
• Log P: 0.7451166
• 摩尔折射率: 81.9445 cm^3
• 极化性: 30.566154 Å^3
• 极化表面积: 88.38 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: 4
• 质子供体: 2
• Log P: 0.4
• LOG S: -1.74
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 3