4-hydroxy-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 476443
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: n1c(c(C(=O)NCC2(CO)CCC2)cnc1c1ccccc1)O
• Canonical SMILES: OCC1(CCC1)CNC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C17H19N3O3/c21-11-17(7-4-8-17)10-19-15(22)13-9-18-14(20-16(13)23)12-5-2-1-3-6-12/h1-3,5-6,9,21H,4,7-8,10-11H2,(H,19,22)(H,18,20,23)
• InChIKey: XRRMUUVLTRKEMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-2-phenylpyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-{[1-(hydroxymethyl)cyclobutyl]methyl}-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.792634
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.7554562
• LogD (pH = 7.4): 2.7552888
• Log P: 2.7554598
• 摩尔折射率: 97.1187 cm^3
• 极化性: 33.206863 Å^3
• 极化表面积: 95.34 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: 3
• Log P: 1.59
• LOG S: -2.84
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 5