2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one

• ChemBase编号: 330959
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1Cc2nc([nH]c2CC1)c1cnccc1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C20H24N6O/c1-13(2)19-22-8-10-26(19)14(3)20(27)25-9-6-16-17(12-25)24-18(23-16)15-5-4-7-21-11-15/h4-5,7-8,10-11,13-14H,6,9,12H2,1-3H3,(H,23,24)
• InChIKey: HBOASXHSBGUQCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-1-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]propan-1-one
• 别名: 5-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.449914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.23825489
• LogD (pH = 7.4): 1.2227206
• Log P: 1.3579568
• 摩尔折射率: 113.0331 cm^3
• 极化性: 39.89056 Å^3
• 极化表面积: 79.7 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: 1.28
• LOG S: -2.95
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4