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

• ChemBase编号: 498364
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: n1(ncc(c1)CN(C(=O)c1cnc(nc1)C)C)c1ccccc1
• Canonical SMILES: Cc1ncc(cn1)C(=O)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C17H17N5O/c1-13-18-9-15(10-19-13)17(23)21(2)11-14-8-20-22(12-14)16-6-4-3-5-7-16/h3-10,12H,11H2,1-2H3
• InChIKey: XXMYECALRIAMNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5236633
• LogD (pH = 7.4): 1.5237122
• Log P: 1.5237129
• 摩尔折射率: 89.1928 cm^3
• 极化性: 33.488884 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 0.38
• LOG S: -1.77
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4