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

• ChemBase编号: 864739
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c(nc(N2CCN(CC2)C)nc1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H25N7O/c1-13-14(11-20-18(21-13)24-9-7-23(2)8-10-24)17(26)22-16-12-19-15-5-3-4-6-25(15)16/h11-12H,3-10H2,1-2H3,(H,22,26)
• InChIKey: PEVRQTDKWFCISX-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}-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• 别名: 4-methyl-2-(4-methylpiperazin-1-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: 12.971984
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.415361
• LogD (pH = 7.4): 0.6760254
• Log P: 0.8960733
• 摩尔折射率: 102.3138 cm^3
• 极化性: 37.377804 Å^3
• 极化表面积: 79.18 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: 1.55
• LOG S: -3.12
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3