2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 633252
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCc1ccc(N2C(=O)CCC2)cc1)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C18H20N4O4/c1-21-17(25)13(11-20-18(21)26)9-15(23)19-10-12-4-6-14(7-5-12)22-8-2-3-16(22)24/h4-7,11H,2-3,8-10H2,1H3,(H,19,23)(H,20,26)
• InChIKey: IFPHTBCSCRZFFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• 别名: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[4-(2-oxopyrrolidin-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.559212
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.64175534
• LogD (pH = 7.4): -0.642049
• Log P: -0.6417516
• 摩尔折射率: 93.6952 cm^3
• 极化性: 35.614727 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.04
• LOG S: -3.14
• 极化表面积: 104.27 Å^2
• 可自由旋转的化学键: 5