1-cyclohexyl-3-(cyclopropylmethyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 675452
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)NCc1cc(ncn1)O)CC1CC1
• Canonical SMILES: Oc1ncnc(c1)CNC(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C23H27N5O3/c29-21-11-17(25-14-26-21)12-24-22(30)16-8-9-19-20(10-16)27(13-15-6-7-15)23(31)28(19)18-4-2-1-3-5-18/h8-11,14-15,18H,1-7,12-13H2,(H,24,30)(H,25,26,29)
• InChIKey: ZAHLCOLQYJQMRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]-2-oxo-1,3-benzodiazole-5-carboxamide
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[(6-hydroxypyrimidin-4-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.682056
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0628972
• LogD (pH = 7.4): 3.0628767
• Log P: 3.062899
• 摩尔折射率: 116.207 cm^3
• 极化性: 43.829655 Å^3
• 极化表面积: 98.66 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: 5
• 质子供体: 2
• Log P: 1.9
• LOG S: -5.82
• 极化表面积: 102.04 Å^2
• 可自由旋转的化学键: 6