5-[1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)pyrrolidin-2-yl]-N-methylthiophene-2-carboxamide

• ChemBase编号: 705504
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1C(c2sc(C(=O)NC)cc2)CCC1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C17H20N4O4S/c1-18-15(23)13-7-6-12(26-13)10-5-4-8-21(10)16(24)11-9-14(22)20(3)17(25)19(11)2/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,23)
• InChIKey: OKJJCVWJLYEQEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)pyrrolidin-2-yl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: 5-[1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)pyrrolidin-2-yl]-N-methylthiophene-2-carboxamide
• 别名: 5-{1-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)carbonyl]-2-pyrrolidinyl}-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.8432045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16977169
• LogD (pH = 7.4): 0.16977182
• Log P: 0.16977195
• 摩尔折射率: 97.1565 cm^3
• 极化性: 36.00823 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.4
• 极化表面积: 93.41 Å^2
• 可自由旋转的化学键: 3