N,2-dimethyl-6-(2-methylpropyl)-N-[2-(pyridin-4-yl)ethyl]pyrimidine-4-carboxamide

• ChemBase编号: 670100
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(C(=O)N(CCc2ccncc2)C)nc(nc(c1)CC(C)C)C
• Canonical SMILES: CC(Cc1nc(C)nc(c1)C(=O)N(CCc1ccncc1)C)C
• InChI: InChI=1S/C18H24N4O/c1-13(2)11-16-12-17(21-14(3)20-16)18(23)22(4)10-7-15-5-8-19-9-6-15/h5-6,8-9,12-13H,7,10-11H2,1-4H3
• InChIKey: GUGPEDQPLHMVRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-6-(2-methylpropyl)-N-[2-(pyridin-4-yl)ethyl]pyrimidine-4-carboxamide
• IUPAC传统名: N,2-dimethyl-6-(2-methylpropyl)-N-[2-(pyridin-4-yl)ethyl]pyrimidine-4-carboxamide
• 别名: 6-isobutyl-N,2-dimethyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4176126
• LogD (pH = 7.4): 2.533174
• Log P: 2.5349233
• 摩尔折射率: 91.4252 cm^3
• 极化性: 34.6486 Å^3
• 极化表面积: 58.98 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: 0
• Log P: 1.87
• LOG S: -1.77
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6