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

• ChemBase编号: 485201
• 分子式: C21H19N5S
• 平均质量: 373.47406
• 单一同位素质量: 373.13611663
• SMILES: c12C(N(Cc3nc(sc3)c3ccccc3)CCc1[nH]cn2)c1ncccc1
• Canonical SMILES: c1ccc(nc1)C1N(CCc2c1nc[nH]2)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C21H19N5S/c1-2-6-15(7-3-1)21-25-16(13-27-21)12-26-11-9-17-19(24-14-23-17)20(26)18-8-4-5-10-22-18/h1-8,10,13-14,20H,9,11-12H2,(H,23,24)
• InChIKey: YYLXZFOUOBNKNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.919458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4590182
• LogD (pH = 7.4): 3.1626837
• Log P: 3.2029479
• 摩尔折射率: 116.5602 cm^3
• 极化性: 41.563442 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.29
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4