2-tert-butyl-4-hydroxy-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrimidine-5-carboxamide

• ChemBase编号: 588858
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1c(c(C(=O)N[C@@H]2c3c(C[C@@H]2O)cccc3)cnc1C(C)(C)C)O
• Canonical SMILES: O[C@H]1Cc2c([C@H]1NC(=O)c1cnc(nc1O)C(C)(C)C)cccc2
• InChI: InChI=1S/C18H21N3O3/c1-18(2,3)17-19-9-12(16(24)21-17)15(23)20-14-11-7-5-4-6-10(11)8-13(14)22/h4-7,9,13-14,22H,8H2,1-3H3,(H,20,23)(H,19,21,24)/t13-,14+/m0/s1
• InChIKey: WVSWIFITVDIOAU-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.881537
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.527653
• LogD (pH = 7.4): 3.5275173
• Log P: 3.5276566
• 摩尔折射率: 90.8735 cm^3
• 极化性: 34.29345 Å^3
• 极化表面积: 95.34 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: 5
• 质子供体: 3
• Log P: 1.69
• LOG S: -3.03
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 3