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

• ChemBase编号: 707789
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(C(=O)NC(Cn2nccc2)c2ccccc2)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C17H17N5O2/c1-12-18-10-14(16(23)20-12)17(24)21-15(11-22-9-5-8-19-22)13-6-3-2-4-7-13/h2-10,15H,11H2,1H3,(H,21,24)(H,18,20,23)
• InChIKey: HQYSJTNEZRWFMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.94161
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4887762
• LogD (pH = 7.4): 2.4887896
• Log P: 2.4889126
• 摩尔折射率: 100.8914 cm^3
• 极化性: 33.44435 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: 1.85
• LOG S: -3.14
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 5