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

• ChemBase编号: 859485
• 分子式: C15H15N7OS
• 平均质量: 341.3909
• 单一同位素质量: 341.10587914
• SMILES: c12C(C(=O)NCc3nc(sc3)c3nccnc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C15H15N7OS/c23-14(13-12-10(1-2-18-13)20-8-21-12)19-5-9-7-24-15(22-9)11-6-16-3-4-17-11/h3-4,6-8,13,18H,1-2,5H2,(H,19,23)(H,20,21)
• InChIKey: FFPWHYWDZYKLET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.461395
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.1622303
• LogD (pH = 7.4): -1.0230745
• Log P: -0.9231503
• 摩尔折射率: 97.4497 cm^3
• 极化性: 34.19218 Å^3
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.24
• LOG S: -1.94
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 4