4-(4,6-dimethylpyrimidin-2-yl)-N-(8-methylquinolin-5-yl)piperazine-1-carboxamide

• ChemBase编号: 448536
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(N2CCN(C(=O)Nc3c4c(nccc4)c(cc3)C)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCN(CC1)C(=O)Nc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C21H24N6O/c1-14-6-7-18(17-5-4-8-22-19(14)17)25-21(28)27-11-9-26(10-12-27)20-23-15(2)13-16(3)24-20/h4-8,13H,9-12H2,1-3H3,(H,25,28)
• InChIKey: KYNKGAGCVRYMPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4,6-dimethylpyrimidin-2-yl)-N-(8-methylquinolin-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(4,6-dimethylpyrimidin-2-yl)-N-(8-methylquinolin-5-yl)piperazine-1-carboxamide
• 别名: 4-(4,6-dimethylpyrimidin-2-yl)-N-(8-methylquinolin-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.842379
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6189885
• LogD (pH = 7.4): 2.750211
• Log P: 2.7520945
• 摩尔折射率: 110.6955 cm^3
• 极化性: 41.99069 Å^3
• 极化表面积: 74.25 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: 1
• Log P: 2.55
• LOG S: -4.12
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 2