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

• ChemBase编号: 390316
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: n1c(c(C(=O)N[C@@H]2c3c(C[C@@H]2O)cccc3)cnc1c1ccc(cc1)C)O
• Canonical SMILES: O[C@H]1Cc2c([C@H]1NC(=O)c1cnc(nc1O)c1ccc(cc1)C)cccc2
• InChI: InChI=1S/C21H19N3O3/c1-12-6-8-13(9-7-12)19-22-11-16(21(27)24-19)20(26)23-18-15-5-3-2-4-14(15)10-17(18)25/h2-9,11,17-18,25H,10H2,1H3,(H,23,26)(H,22,24,27)/t17-,18+/m0/s1
• InChIKey: ZCFJETJSBJUFPD-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.789486
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.0952535
• LogD (pH = 7.4): 4.095085
• Log P: 4.0952573
• 摩尔折射率: 112.999 cm^3
• 极化性: 39.024937 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: 2.8
• LOG S: -4.23
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 3