5-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]-N-(pyridin-4-yl)thiophene-2-carboxamide

• ChemBase编号: 653255
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: N1(C(=O)c2nccnc2)C(c2sc(C(=O)Nc3ccncc3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1cnccn1)Nc1ccncc1
• InChI: InChI=1S/C19H17N5O2S/c25-18(23-13-5-7-20-8-6-13)17-4-3-16(27-17)15-2-1-11-24(15)19(26)14-12-21-9-10-22-14/h3-10,12,15H,1-2,11H2,(H,20,23,25)
• InChIKey: SVKSPAVRYZLAPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]-N-(pyridin-4-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]-N-(pyridin-4-yl)thiophene-2-carboxamide
• 别名: 5-[1-(2-pyrazinylcarbonyl)-2-pyrrolidinyl]-N-4-pyridinyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.252758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0328877
• LogD (pH = 7.4): 1.3251817
• Log P: 1.3313146
• 摩尔折射率: 102.1184 cm^3
• 极化性: 38.03734 Å^3
• 极化表面积: 88.08 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: 0.95
• LOG S: -2.77
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4