2,6-dimethoxy-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyrimidine-4-carboxamide

• ChemBase编号: 526804
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: C(=O)(c1nc(nc(c1)OC)OC)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)N(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C17H22N4O3/c1-11-6-7-18-13(8-11)9-12(2)21(3)16(22)14-10-15(23-4)20-17(19-14)24-5/h6-8,10,12H,9H2,1-5H3
• InChIKey: ZQSKMVHKNJXITJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethoxy-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]pyrimidine-4-carboxamide
• 别名: 2,6-dimethoxy-N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2495012
• LogD (pH = 7.4): 2.4435625
• Log P: 2.446761
• 摩尔折射率: 90.5009 cm^3
• 极化性: 34.279533 Å^3
• 极化表面积: 77.44 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: 6
• 质子供体: 0
• Log P: 1.8
• LOG S: -1.85
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 6