2-cyclopropyl-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 588948
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N[C@@H]1c2c(C[C@H]1O)cccc2
• Canonical SMILES: O[C@@H]1Cc2c([C@H]1NC(=O)c1cnc([nH]c1=O)C1CC1)cccc2
• InChI: InChI=1S/C17H17N3O3/c21-13-7-10-3-1-2-4-11(10)14(13)19-16(22)12-8-18-15(9-5-6-9)20-17(12)23/h1-4,8-9,13-14,21H,5-7H2,(H,19,22)(H,18,20,23)/t13-,14-/m1/s1
• InChIKey: LMRXYNSKDUJXBA-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.94787
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.4683438
• LogD (pH = 7.4): 0.4577537
• Log P: 0.46848255
• 摩尔折射率: 83.097 cm^3
• 极化性: 31.942688 Å^3
• 极化表面积: 90.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.49
• LOG S: -2.36
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3