2-ethyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 548922
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: N(C(=O)c1cnc(nc1)CC)C(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NC(c1ccc(cc1)C)c1ccncc1
• InChI: InChI=1S/C20H20N4O/c1-3-18-22-12-17(13-23-18)20(25)24-19(16-8-10-21-11-9-16)15-6-4-14(2)5-7-15/h4-13,19H,3H2,1-2H3,(H,24,25)
• InChIKey: NFZUMJKIHVMKGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(4-methylphenyl)(pyridin-4-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[(4-methylphenyl)(4-pyridinyl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.223682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8882263
• LogD (pH = 7.4): 2.9938097
• Log P: 2.9953842
• 摩尔折射率: 97.7284 cm^3
• 极化性: 36.86882 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 2.76
• LOG S: -2.68
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5