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

• ChemBase编号: 573274
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: N(C(=O)c1cnc(nc1)NCC)C(c1cc(c(cc1)C)C)c1cnccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC(c1ccc(c(c1)C)C)c1cccnc1
• InChI: InChI=1S/C21H23N5O/c1-4-23-21-24-12-18(13-25-21)20(27)26-19(17-6-5-9-22-11-17)16-8-7-14(2)15(3)10-16/h5-13,19H,4H2,1-3H3,(H,26,27)(H,23,24,25)
• InChIKey: HXEFDQUWWIHZLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.714485
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.886111
• LogD (pH = 7.4): 2.9494214
• Log P: 2.9503076
• 摩尔折射率: 108.4067 cm^3
• 极化性: 39.848007 Å^3
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.95
• LOG S: -3.06
• 极化表面积: 79.8 Å^2
• 可自由旋转的化学键: 6