4-hydroxy-N-[2-(2-hydroxyethoxy)ethyl]-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 346719
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: n1c(c(C(=O)NCCOCCO)cnc1c1ccccc1)O
• Canonical SMILES: OCCOCCNC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C15H17N3O4/c19-7-9-22-8-6-16-14(20)12-10-17-13(18-15(12)21)11-4-2-1-3-5-11/h1-5,10,19H,6-9H2,(H,16,20)(H,17,18,21)
• InChIKey: OLDNFBOISKHORA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.790824
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.597232
• LogD (pH = 7.4): 1.597064
• Log P: 1.5972356
• 摩尔折射率: 91.7387 cm^3
• 极化性: 30.969946 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: 0.59
• LOG S: -1.92
• 极化表面积: 104.57 Å^2
• 可自由旋转的化学键: 7