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

• ChemBase编号: 614017
• 分子式: C19H16N4O2
• 平均质量: 332.35594
• 单一同位素质量: 332.12732577
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)NC(=O)c1c(nc(nc1)c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)N[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C19H16N4O2/c24-18(22-16-9-14(16)12-5-2-1-3-6-12)15-11-21-17(23-19(15)25)13-7-4-8-20-10-13/h1-8,10-11,14,16H,9H2,(H,22,24)(H,21,23,25)/t14-,16+/m0/s1
• InChIKey: ZCBWQLLGWFTYAH-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(1R,2S)-2-phenylcyclopropyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(1R,2S)-2-phenylcyclopropyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(1R*,2S*)-2-phenylcyclopropyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.750883
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1403291
• LogD (pH = 7.4): 3.1480205
• Log P: 3.1483111
• 摩尔折射率: 104.0238 cm^3
• 极化性: 35.75467 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.41
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 4