4-(4,6-dimethylpyrimidin-2-yl)-N-(3-methylcinnolin-5-yl)piperazine-1-carboxamide

• ChemBase编号: 418737
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(N2CCN(C(=O)Nc3c4c(nnc(c4)C)ccc3)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCN(CC1)C(=O)Nc1cccc2c1cc(C)nn2
• InChI: InChI=1S/C20H23N7O/c1-13-11-14(2)22-19(21-13)26-7-9-27(10-8-26)20(28)23-17-5-4-6-18-16(17)12-15(3)24-25-18/h4-6,11-12H,7-10H2,1-3H3,(H,23,28)
• InChIKey: RBFOMFQOTYITBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4,6-dimethylpyrimidin-2-yl)-N-(3-methylcinnolin-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-(4,6-dimethylpyrimidin-2-yl)-N-(3-methylcinnolin-5-yl)piperazine-1-carboxamide
• 别名: 4-(4,6-dimethylpyrimidin-2-yl)-N-(3-methylcinnolin-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.523999
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2759165
• LogD (pH = 7.4): 1.3886316
• Log P: 1.3902735
• 摩尔折射率: 110.1091 cm^3
• 极化性: 41.104145 Å^3
• 极化表面积: 87.14 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: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.35
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 2