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

• ChemBase编号: 542424
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: C(=O)(c1cnc(nc1)CC)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C18H19N5O/c1-3-17-19-11-15(12-20-17)18(24)22(2)13-14-5-7-16(8-6-14)23-10-4-9-21-23/h4-12H,3,13H2,1-2H3
• InChIKey: LLAGEJUVSQVKIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1726134
• LogD (pH = 7.4): 2.1726818
• Log P: 2.1726828
• 摩尔折射率: 93.8197 cm^3
• 极化性: 35.329876 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.32
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5