3-(pyrimidin-4-yl)-N-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 544917
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)NC(=O)N1CC(c2ncncc2)CCC1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1ccncn1)Nc1cc2c(cc1C)n(c(=O)n2C)C
• InChI: InChI=1S/C20H24N6O2/c1-13-9-17-18(25(3)20(28)24(17)2)10-16(13)23-19(27)26-8-4-5-14(11-26)15-6-7-21-12-22-15/h6-7,9-10,12,14H,4-5,8,11H2,1-3H3,(H,23,27)
• InChIKey: RKUXFMMREGNBON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyrimidin-4-yl)-N-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-(pyrimidin-4-yl)-N-(1,3,6-trimethyl-2-oxo-1,3-benzodiazol-5-yl)piperidine-1-carboxamide
• 别名: 3-pyrimidin-4-yl-N-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.395835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7337891
• LogD (pH = 7.4): 1.7338152
• Log P: 1.7338159
• 摩尔折射率: 107.4989 cm^3
• 极化性: 39.685696 Å^3
• 极化表面积: 81.67 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: 0.96
• LOG S: -2.79
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 2