4-hydroxy-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 744562
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: n1c(c(C(=O)NCc2cn(nc2)C)cnc1c1ccccc1)O
• Canonical SMILES: Cn1ncc(c1)CNC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C16H15N5O2/c1-21-10-11(8-19-21)7-18-15(22)13-9-17-14(20-16(13)23)12-5-3-2-4-6-12/h2-6,8-10H,7H2,1H3,(H,18,22)(H,17,20,23)
• InChIKey: JZGVNPYNVFIHGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.476814
• 摩尔折射率: 107.9189 cm^3
• 极化性: 32.270443 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.786282
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4767299
• LogD (pH = 7.4): 2.47664

Provided by Chembridge

• Log P: 1.33
• LOG S: -2.59
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2