N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 454623
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c12C(C(=O)NCCc3nc(sc3)C(C)C)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCc1csc(n1)C(C)C
• InChI: InChI=1S/C15H21N5OS/c1-9(2)15-20-10(7-22-15)3-5-17-14(21)13-12-11(4-6-16-13)18-8-19-12/h7-9,13,16H,3-6H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: FHZVJNGWGHSAAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(propan-2-yl)-1,3-thiazol-4-yl]ethyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-[2-(2-isopropyl-1,3-thiazol-4-yl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.884327
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5354589
• LogD (pH = 7.4): 0.6051681
• Log P: 0.70517355
• 摩尔折射率: 85.3754 cm^3
• 极化性: 32.95829 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.52
• LOG S: -2.4
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5