N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 848020
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: N(C(=O)c1cnc(nc1)CC)C(c1c(cc(cc1)C)C)c1cnccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NC(c1ccc(cc1C)C)c1cccnc1
• InChI: InChI=1S/C21H22N4O/c1-4-19-23-12-17(13-24-19)21(26)25-20(16-6-5-9-22-11-16)18-8-7-14(2)10-15(18)3/h5-13,20H,4H2,1-3H3,(H,25,26)
• InChIKey: KHGRWGUIUHQTAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-ethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-ethylpyrimidine-5-carboxamide
• 别名: N-[(2,4-dimethylphenyl)(pyridin-3-yl)methyl]-2-ethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.206642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4305832
• LogD (pH = 7.4): 3.4942994
• Log P: 3.495191
• 摩尔折射率: 102.7696 cm^3
• 极化性: 38.634415 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: 3.22
• LOG S: -3.18
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5