N-(2H-1,3-benzodioxol-5-ylmethyl)-N,6-dimethyl-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 676191
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)N(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccnc1)C(=O)N(Cc1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C20H20N4O4/c1-12-17(18(23-20(26)22-12)14-4-3-7-21-9-14)19(25)24(2)10-13-5-6-15-16(8-13)28-11-27-15/h3-9,18H,10-11H2,1-2H3,(H2,22,23,26)
• InChIKey: QLDPYXJZQADXAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N,6-dimethyl-2-oxo-4-(pyridin-3-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N,4-dimethyl-2-oxo-6-(pyridin-3-yl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N,6-dimethyl-2-oxo-4-pyridin-3-yl-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.48799
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.21081461
• LogD (pH = 7.4): 0.2738259
• Log P: 0.27471069
• 摩尔折射率: 101.7544 cm^3
• 极化性: 38.832466 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -1.77
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 4