4-hydroxy-N-[(2S)-2-hydroxypropyl]-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 753760
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: n1c(c(C(=O)NC[C@@H](O)C)cnc1c1ccccc1)O
• Canonical SMILES: C[C@@H](CNC(=O)c1cnc(nc1O)c1ccccc1)O
• InChI: InChI=1S/C14H15N3O3/c1-9(18)7-16-13(19)11-8-15-12(17-14(11)20)10-5-3-2-4-6-10/h2-6,8-9,18H,7H2,1H3,(H,16,19)(H,15,17,20)/t9-/m0/s1
• InChIKey: SURMEXMMHAGKPH-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(2S)-2-hydroxypropyl]-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(2S)-2-hydroxypropyl]-2-phenylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[(2S)-2-hydroxypropyl]-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.790532
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1267922
• LogD (pH = 7.4): 2.1266243
• Log P: 2.1267958
• 摩尔折射率: 85.114 cm^3
• 极化性: 28.417002 Å^3
• 极化表面积: 95.34 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: 3
• Log P: 1.16
• LOG S: -2.18
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 4