5-(1-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 540257
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(c(n(c(c1)C)c1cnccc1)C)CN1C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: NC(=O)c1ccc(s1)C1CCCN1Cc1cc(n(c1C)c1cccnc1)C
• InChI: InChI=1S/C21H24N4OS/c1-14-11-16(15(2)25(14)17-5-3-9-23-12-17)13-24-10-4-6-18(24)19-7-8-20(27-19)21(22)26/h3,5,7-9,11-12,18H,4,6,10,13H2,1-2H3,(H2,22,26)
• InChIKey: NVKRZRJZYAZDBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-(1-{[2,5-dimethyl-1-(pyridin-3-yl)pyrrol-3-yl]methyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: 5-(1-{[2,5-dimethyl-1-(3-pyridinyl)-1H-pyrrol-3-yl]methyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.492649
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18880662
• LogD (pH = 7.4): 2.0940762
• Log P: 3.1436102
• 摩尔折射率: 120.0718 cm^3
• 极化性: 42.034225 Å^3
• 极化表面积: 64.15 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: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.86
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5