2-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}thiophen-2-yl)pyrrolidine

• ChemBase编号: 559388
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: N1(C(=O)c2sc(cc2)C2NCCC2)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C15H18N4OS/c20-15(19-7-5-10-12(8-19)18-9-17-10)14-4-3-13(21-14)11-2-1-6-16-11/h3-4,9,11,16H,1-2,5-8H2,(H,17,18)
• InChIKey: GSGCCQRAHGUMMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}thiophen-2-yl)pyrrolidine
• IUPAC传统名: 2-(5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}thiophen-2-yl)pyrrolidine
• 别名: 5-[(5-pyrrolidin-2-yl-2-thienyl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.445109
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.9347208
• LogD (pH = 7.4): -1.2773266
• Log P: 0.75913554
• 摩尔折射率: 82.4057 cm^3
• 极化性: 31.215906 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.56
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2