N-[(2,5-dimethylphenyl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase编号: 679881
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(C(=O)NCc2c(ccc(c2)C)C)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1cc(C)ccc1C
• InChI: InChI=1S/C16H20N4O/c1-4-17-16-19-9-14(10-20-16)15(21)18-8-13-7-11(2)5-6-12(13)3/h5-7,9-10H,4,8H2,1-3H3,(H,18,21)(H,17,19,20)
• InChIKey: RHIZJTWLRKQUTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethylphenyl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(2,5-dimethylphenyl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• 别名: N-(2,5-dimethylbenzyl)-2-(ethylamino)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.704042
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3836503
• LogD (pH = 7.4): 2.3837385
• Log P: 2.3837397
• 摩尔折射率: 86.2808 cm^3
• 极化性: 31.157564 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.32
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5