4-hydroxy-N-[(1R)-2-hydroxy-1-phenylethyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 328346
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: n1c(c(C(=O)N[C@H](c2ccccc2)CO)cnc1c1ncccc1)O
• Canonical SMILES: OC[C@@H](c1ccccc1)NC(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C18H16N4O3/c23-11-15(12-6-2-1-3-7-12)21-17(24)13-10-20-16(22-18(13)25)14-8-4-5-9-19-14/h1-10,15,23H,11H2,(H,21,24)(H,20,22,25)/t15-/m0/s1
• InChIKey: GAAKFTRZQOIXLP-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.615373
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.656163
• LogD (pH = 7.4): 2.6559415
• Log P: 2.6561987
• 摩尔折射率: 102.4491 cm^3
• 极化性: 35.27389 Å^3
• 极化表面积: 108.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.79
• LOG S: -3.18
• 极化表面积: 108.23 Å^2
• 可自由旋转的化学键: 5