5-(1-cyclobutylpyrrolidin-2-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}thiophene-2-carboxamide

• ChemBase编号: 596116
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(sc(C(=O)NCCNc2cnccc2)cc1)C1N(C2CCC2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C1CCC1)NCCNc1cccnc1
• InChI: InChI=1S/C20H26N4OS/c25-20(23-12-11-22-15-4-2-10-21-14-15)19-9-8-18(26-19)17-7-3-13-24(17)16-5-1-6-16/h2,4,8-10,14,16-17,22H,1,3,5-7,11-13H2,(H,23,25)
• InChIKey: AOORYBWMNKZYDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclobutylpyrrolidin-2-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}thiophene-2-carboxamide
• IUPAC传统名: 5-(1-cyclobutylpyrrolidin-2-yl)-N-[2-(pyridin-3-ylamino)ethyl]thiophene-2-carboxamide
• 别名: 5-(1-cyclobutyl-2-pyrrolidinyl)-N-[2-(3-pyridinylamino)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.936332
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.74171346
• LogD (pH = 7.4): 1.2669241
• Log P: 2.466804
• 摩尔折射率: 106.3991 cm^3
• 极化性: 40.150543 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.58
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7