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

• ChemBase编号: 535226
• 分子式: C14H16N6OS
• 平均质量: 316.38144
• 单一同位素质量: 316.11063016
• SMILES: c12n(cc(n1)CNC(=O)C1c3nc[nH]c3CCN1)c(cs2)C
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1cn2c(n1)scc2C
• InChI: InChI=1S/C14H16N6OS/c1-8-6-22-14-19-9(5-20(8)14)4-16-13(21)12-11-10(2-3-15-12)17-7-18-11/h5-7,12,15H,2-4H2,1H3,(H,16,21)(H,17,18)
• InChIKey: GBHXRLOVEJTPHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618227
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.7971774
• LogD (pH = 7.4): -0.63783705
• Log P: -0.5376526
• 摩尔折射率: 94.4296 cm^3
• 极化性: 31.333311 Å^3
• 极化表面积: 87.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.07
• LOG S: -2.75
• 极化表面积: 87.11 Å^2
• 可自由旋转的化学键: 3