4-hydroxy-N-[(1S)-2-hydroxy-1-phenylethyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide

• ChemBase编号: 466721
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: c1(C(=O)N[C@@H](c2ccccc2)CO)c(nc(nc1)COc1ccccc1)O
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)c1cnc(nc1O)COc1ccccc1
• InChI: InChI=1S/C20H19N3O4/c24-12-17(14-7-3-1-4-8-14)22-19(25)16-11-21-18(23-20(16)26)13-27-15-9-5-2-6-10-15/h1-11,17,24H,12-13H2,(H,22,25)(H,21,23,26)/t17-/m1/s1
• InChIKey: WYYUGYGQPWYYRR-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(1S)-2-hydroxy-1-phenylethyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(1S)-2-hydroxy-1-phenylethyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(1S)-2-hydroxy-1-phenylethyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.566336
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.1476488
• LogD (pH = 7.4): 3.1473653
• Log P: 3.1476526
• 摩尔折射率: 100.1534 cm^3
• 极化性: 38.00376 Å^3
• 极化表面积: 104.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.6
• LOG S: -4.08
• 极化表面积: 104.57 Å^2
• 可自由旋转的化学键: 7