N-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-N-(pyridin-3-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 499510
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(=O)n(c(=O)n1C)C)Cc1cccnc1
• InChI: InChI=1S/C16H20N4O4/c1-18-13(9-14(21)19(2)16(18)23)15(22)20(7-8-24-3)11-12-5-4-6-17-10-12/h4-6,9-10H,7-8,11H2,1-3H3
• InChIKey: FSTQQDNDGDXYGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-N-(pyridin-3-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
• 别名: N-(2-methoxyethyl)-1,3-dimethyl-2,6-dioxo-N-(pyridin-3-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7523396
• LogD (pH = 7.4): -0.68108714
• Log P: -0.6800777
• 摩尔折射率: 88.1828 cm^3
• 极化性: 33.106586 Å^3
• 极化表面积: 83.05 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: 5
• 质子供体: 0
• Log P: -0.33
• LOG S: -1.35
• 极化表面积: 86.43 Å^2
• 可自由旋转的化学键: 6