5-(1-{8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 684105
• 分子式: C19H18N4O3S
• 平均质量: 382.43622
• 单一同位素质量: 382.10996146
• SMILES: c1(c(=O)n2c(nc1)cc(cc2)C)C(=O)N1C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: Cc1ccn2c(c1)ncc(c2=O)C(=O)N1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C19H18N4O3S/c1-11-6-8-23-16(9-11)21-10-12(19(23)26)18(25)22-7-2-3-13(22)14-4-5-15(27-14)17(20)24/h4-6,8-10,13H,2-3,7H2,1H3,(H2,20,24)
• InChIKey: FNQAJSWRXRKTMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-{8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: 5-{1-[(8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)carbonyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.33
• 极化表面积: 97.77 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.490465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0950787
• LogD (pH = 7.4): 1.0950792
• Log P: 1.095079
• 摩尔折射率: 102.4772 cm^3
• 极化性: 37.915634 Å^3
• 极化表面积: 96.07 Å^2
• 可自由旋转的化学键: 3