2,6-dimethoxy-N-(1-methyl-5-oxopyrrolidin-3-yl)pyrimidine-4-carboxamide

• ChemBase编号: 670532
• 分子式: C12H16N4O4
• 平均质量: 280.27984
• 单一同位素质量: 280.11715501
• SMILES: n1c(nc(C(=O)NC2CC(=O)N(C2)C)cc1OC)OC
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)NC1CC(=O)N(C1)C
• InChI: InChI=1S/C12H16N4O4/c1-16-6-7(4-10(16)17)13-11(18)8-5-9(19-2)15-12(14-8)20-3/h5,7H,4,6H2,1-3H3,(H,13,18)
• InChIKey: XDQUSLXCCCOBHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-(1-methyl-5-oxopyrrolidin-3-yl)pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethoxy-N-(1-methyl-5-oxopyrrolidin-3-yl)pyrimidine-4-carboxamide
• 别名: 2,6-dimethoxy-N-(1-methyl-5-oxo-3-pyrrolidinyl)-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.376745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2885492
• LogD (pH = 7.4): -0.28854954
• Log P: -0.28854915
• 摩尔折射率: 69.6121 cm^3
• 极化性: 26.27554 Å^3
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.44
• LOG S: -1.33
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 2