1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-N-(pyrimidin-4-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 496964
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)NCc1ncncc1)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)NCc1ccncn1
• InChI: InChI=1S/C23H27N5O2/c29-22(25-13-18-10-11-24-15-26-18)17-8-9-20-21(12-17)27(14-16-6-7-16)23(30)28(20)19-4-2-1-3-5-19/h8-12,15-16,19H,1-7,13-14H2,(H,25,29)
• InChIKey: WURFSZSGKLSRCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-N-(pyrimidin-4-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-N-(pyrimidin-4-ylmethyl)-1,3-benzodiazole-5-carboxamide
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-N-(pyrimidin-4-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.297518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7719839
• LogD (pH = 7.4): 2.7720065
• Log P: 2.772007
• 摩尔折射率: 113.9126 cm^3
• 极化性: 43.20143 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -5.47
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6