5-[1-(3,3-dimethylbutyl)pyrrolidin-2-yl]-N-[2-(pyrazin-2-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 733284
• 分子式: C21H30N4OS
• 平均质量: 386.5541
• 单一同位素质量: 386.2140326
• SMILES: s1c(ccc1C(=O)NCCc1nccnc1)C1N(CCC(C)(C)C)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1CCC(C)(C)C)NCCc1cnccn1
• InChI: InChI=1S/C21H30N4OS/c1-21(2,3)9-14-25-13-4-5-17(25)18-6-7-19(27-18)20(26)24-10-8-16-15-22-11-12-23-16/h6-7,11-12,15,17H,4-5,8-10,13-14H2,1-3H3,(H,24,26)
• InChIKey: MRENFUUHNFINJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3,3-dimethylbutyl)pyrrolidin-2-yl]-N-[2-(pyrazin-2-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(3,3-dimethylbutyl)pyrrolidin-2-yl]-N-[2-(pyrazin-2-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-[1-(3,3-dimethylbutyl)-2-pyrrolidinyl]-N-[2-(2-pyrazinyl)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.948907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2779982
• LogD (pH = 7.4): 1.2001355
• Log P: 3.0184224
• 摩尔折射率: 109.8343 cm^3
• 极化性: 42.52351 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.55
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8