N-ethyl-5-(1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 443871
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1C(c2sc(C(=O)NCC)cc2)CCC1
• Canonical SMILES: CCNC(=O)c1ccc(s1)C1CCCN1C(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C17H18N6O2S/c1-2-18-15(24)13-7-6-12(26-13)11-5-3-9-22(11)16(25)14-20-17-19-8-4-10-23(17)21-14/h4,6-8,10-11H,2-3,5,9H2,1H3,(H,18,24)
• InChIKey: ABRKGYZVMBPVIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-ethyl-5-(1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-ethyl-5-[1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.955912
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.946628
• LogD (pH = 7.4): 1.9466279
• Log P: 1.946628
• 摩尔折射率: 109.3591 cm^3
• 极化性: 35.892303 Å^3
• 极化表面积: 92.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.36
• 极化表面积: 92.49 Å^2
• 可自由旋转的化学键: 4