N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methyl-6-(2-methylpropyl)pyrimidine-4-carboxamide

• ChemBase编号: 398617
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1nc(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nc(C)nc(c1)C(=O)Nc1cnc2n1CCCC2)C
• InChI: InChI=1S/C17H23N5O/c1-11(2)8-13-9-14(20-12(3)19-13)17(23)21-16-10-18-15-6-4-5-7-22(15)16/h9-11H,4-8H2,1-3H3,(H,21,23)
• InChIKey: VSYUJHXJRNENBB-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-methyl-6-(2-methylpropyl)pyrimidine-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methyl-6-(2-methylpropyl)pyrimidine-4-carboxamide
• 别名: 6-isobutyl-2-methyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.220722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7570498
• LogD (pH = 7.4): 2.4153533
• Log P: 2.443375
• 摩尔折射率: 89.918 cm^3
• 极化性: 33.513763 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.65
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4