N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase编号: 571621
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c1(C(=O)NCc2nc(cc(n2)C)C)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1nc(C)cc(n1)C
• InChI: InChI=1S/C14H18N6O/c1-4-15-14-17-6-11(7-18-14)13(21)16-8-12-19-9(2)5-10(3)20-12/h5-7H,4,8H2,1-3H3,(H,16,21)(H,15,17,18)
• InChIKey: DOIUXIZVZSAPDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• 别名: N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-2-(ethylamino)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441939
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2130988
• LogD (pH = 7.4): 0.2134843
• Log P: 0.21348958
• 摩尔折射率: 81.5564 cm^3
• 极化性: 29.400917 Å^3
• 极化表面积: 92.69 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: 5
• 质子供体: 2
• Log P: 0.18
• LOG S: -2.75
• 极化表面积: 92.69 Å^2
• 可自由旋转的化学键: 5