2,6-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrimidine-4-carboxamide

• ChemBase编号: 779498
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: n1(nccc1)c1ccc(CNC(=O)c2nc(nc(c2)C)C)cc1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C17H17N5O/c1-12-10-16(21-13(2)20-12)17(23)18-11-14-4-6-15(7-5-14)22-9-3-8-19-22/h3-10H,11H2,1-2H3,(H,18,23)
• InChIKey: RQAZQFVCSZNKJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}pyrimidine-4-carboxamide
• 别名: 2,6-dimethyl-N-[4-(1H-pyrazol-1-yl)benzyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.124932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8757964
• LogD (pH = 7.4): 1.8759646
• Log P: 1.8759669
• 摩尔折射率: 88.5156 cm^3
• 极化性: 33.41446 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.29
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4