5-{1-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide

• ChemBase编号: 647800
• 分子式: C17H20N4O4S
• 平均质量: 376.4301
• 单一同位素质量: 376.12052614
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C(c2sc(C(=O)NC)cc2)CCC1
• Canonical SMILES: CNC(=O)c1ccc(s1)C1CCCN1C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H20N4O4S/c1-18-16(24)13-5-4-12(26-13)11-3-2-8-21(11)15(23)7-10-20-9-6-14(22)19-17(20)25/h4-6,9,11H,2-3,7-8,10H2,1H3,(H,18,24)(H,19,22,25)
• InChIKey: AXFIHNSJELIYNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide
• IUPAC传统名: 5-{1-[3-(2,4-dioxo-3H-pyrimidin-1-yl)propanoyl]pyrrolidin-2-yl}-N-methylthiophene-2-carboxamide
• 别名: 5-{1-[3-(2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)propanoyl]-2-pyrrolidinyl}-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 9.761995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.03344187
• LogD (pH = 7.4): 0.03160398
• Log P: 0.033465434
• 摩尔折射率: 95.7385 cm^3
• 极化性: 36.00823 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: -0.89
• LOG S: -2.5
• 极化表面积: 104.27 Å^2
• 可自由旋转的化学键: 5