5-(1-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 588484
• 分子式: C18H16N4O3S
• 平均质量: 368.40964
• 单一同位素质量: 368.09431139
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)N1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C18H16N4O3S/c19-16(23)14-7-6-13(26-14)12-4-3-9-21(12)17(24)11-10-20-15-5-1-2-8-22(15)18(11)25/h1-2,5-8,10,12H,3-4,9H2,(H2,19,23)
• InChIKey: LDSYASSRFSHJAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-{4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: 5-{1-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)carbonyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.490465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8517174
• LogD (pH = 7.4): 0.85171795
• Log P: 0.85171765
• 摩尔折射率: 98.1952 cm^3
• 极化性: 36.085537 Å^3
• 极化表面积: 96.07 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: -0.5
• LOG S: -2.77
• 极化表面积: 97.77 Å^2
• 可自由旋转的化学键: 3