4-hydroxy-N-(2-hydroxy-3-methoxypropyl)-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 828412
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: n1c(c(C(=O)NCC(O)COC)cnc1c1ccccc1)O
• Canonical SMILES: COCC(CNC(=O)c1cnc(nc1O)c1ccccc1)O
• InChI: InChI=1S/C15H17N3O4/c1-22-9-11(19)7-17-14(20)12-8-16-13(18-15(12)21)10-5-3-2-4-6-10/h2-6,8,11,19H,7,9H2,1H3,(H,17,20)(H,16,18,21)
• InChIKey: ZVFIWDKGKOWVQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(2-hydroxy-3-methoxypropyl)-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(2-hydroxy-3-methoxypropyl)-2-phenylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(2-hydroxy-3-methoxypropyl)-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.790221
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.6579424
• LogD (pH = 7.4): 1.6577742
• Log P: 1.657946
• 摩尔折射率: 91.4089 cm^3
• 极化性: 30.969944 Å^3
• 极化表面积: 104.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.08
• LOG S: -2.33
• 极化表面积: 104.57 Å^2
• 可自由旋转的化学键: 6