5-[1-(isoquinolin-5-ylmethyl)pyrrolidin-2-yl]-N-(2-methoxyethyl)thiophene-2-carboxamide

• ChemBase编号: 372883
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: s1c(C2N(Cc3c4c(cncc4)ccc3)CCC2)ccc1C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(s1)C1CCCN1Cc1cccc2c1ccnc2
• InChI: InChI=1S/C22H25N3O2S/c1-27-13-11-24-22(26)21-8-7-20(28-21)19-6-3-12-25(19)15-17-5-2-4-16-14-23-10-9-18(16)17/h2,4-5,7-10,14,19H,3,6,11-13,15H2,1H3,(H,24,26)
• InChIKey: BRLRUIOHTRCTEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(isoquinolin-5-ylmethyl)pyrrolidin-2-yl]-N-(2-methoxyethyl)thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(isoquinolin-5-ylmethyl)pyrrolidin-2-yl]-N-(2-methoxyethyl)thiophene-2-carboxamide
• 别名: 5-[1-(5-isoquinolinylmethyl)-2-pyrrolidinyl]-N-(2-methoxyethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.92213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.079456404
• LogD (pH = 7.4): 1.8705559
• Log P: 2.9491463
• 摩尔折射率: 112.4104 cm^3
• 极化性: 44.24997 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.36
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7