N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 317303
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: s1c(C(=O)NCCc2[nH]c(=O)cc(n2)C)ccc1C1NCCC1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)CCNC(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C16H20N4O2S/c1-10-9-15(21)20-14(19-10)6-8-18-16(22)13-5-4-12(23-13)11-3-2-7-17-11/h4-5,9,11,17H,2-3,6-8H2,1H3,(H,18,22)(H,19,20,21)
• InChIKey: JVGRMBGQLVGDEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 9.035377
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4069526
• LogD (pH = 7.4): -1.2329743
• Log P: 0.050204992
• 摩尔折射率: 90.4754 cm^3
• 极化性: 33.89006 Å^3
• 极化表面积: 82.59 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: 3
• Log P: -0.34
• LOG S: -2.64
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5