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

• ChemBase编号: 548076
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: N([C@@H]1c2c(C[C@@H]1O)cccc2)C(=O)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C19H16N4O2/c24-16-9-13-3-1-2-4-15(13)17(16)23-19(25)14-10-21-18(22-11-14)12-5-7-20-8-6-12/h1-8,10-11,16-17,24H,9H2,(H,23,25)/t16-,17+/m0/s1
• InChIKey: QZYCIAPMINKRHF-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.912204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3628075
• LogD (pH = 7.4): 1.364733
• Log P: 1.3647588
• 摩尔折射率: 103.5065 cm^3
• 极化性: 35.75851 Å^3
• 极化表面积: 88.0 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: 2
• Log P: 0.73
• LOG S: -2.25
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 3