2-{[4-(furan-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-4-(propan-2-yl)-1,3-thiazole

• ChemBase编号: 543933
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c12C(N(Cc3nc(cs3)C(C)C)CCc1[nH]cn2)c1cocc1
• Canonical SMILES: CC(c1csc(n1)CN1CCc2c(C1c1cocc1)nc[nH]2)C
• InChI: InChI=1S/C17H20N4OS/c1-11(2)14-9-23-15(20-14)7-21-5-3-13-16(19-10-18-13)17(21)12-4-6-22-8-12/h4,6,8-11,17H,3,5,7H2,1-2H3,(H,18,19)
• InChIKey: VRUPLEDZTJOMBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7500228
• LogD (pH = 7.4): 2.4729438
• Log P: 2.516832
• 摩尔折射率: 90.143 cm^3
• 极化性: 34.49971 Å^3
• 极化表面积: 57.95 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: 2.8
• LOG S: -3.99
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4