4-hydroxy-N-[2-(1H-imidazol-1-yl)propyl]-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 493799
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: n1c(c(C(=O)NCC(n2cncc2)C)cnc1c1ccccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccc1)NCC(n1cncc1)C
• InChI: InChI=1S/C17H17N5O2/c1-12(22-8-7-18-11-22)9-20-16(23)14-10-19-15(21-17(14)24)13-5-3-2-4-6-13/h2-8,10-12H,9H2,1H3,(H,20,23)(H,19,21,24)
• InChIKey: AYRLJWOXYLDAEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[2-(1H-imidazol-1-yl)propyl]-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[2-(imidazol-1-yl)propyl]-2-phenylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[2-(1H-imidazol-1-yl)propyl]-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.792303
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0188582
• LogD (pH = 7.4): 2.591579
• Log P: 2.663266
• 摩尔折射率: 100.7622 cm^3
• 极化性: 34.196983 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.87
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5