4-{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: 533923
• 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)c1ccncc1
• Canonical SMILES: c1ccc(cc1)c1scc(n1)CN1CCc2c(C1c1ccncc1)nc[nH]2
• InChI: InChI=1S/C21H19N5S/c1-2-4-16(5-3-1)21-25-17(13-27-21)12-26-11-8-18-19(24-14-23-18)20(26)15-6-9-22-10-7-15/h1-7,9-10,13-14,20H,8,11-12H2,(H,23,24)
• InChIKey: LNKKGKOJIXPCQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{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: 4-{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-4-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

Provided by Chembridge

• Log P: 1.97
• LOG S: -2.31
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 116.9322 cm^3
• 极化性: 41.5622 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
• Acid pKa: 12.938915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0153806
• LogD (pH = 7.4): 2.7717059
• Log P: 2.8170977