2-hydroxy-1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-methylpentan-1-one

• ChemBase编号: 565605
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)C(CC(C)C)O)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)C(CC(C)C)O
• InChI: InChI=1S/C19H25N3O3/c1-12(2)10-17(23)19(24)22-9-8-15-16(11-22)21-18(20-15)13-4-6-14(25-3)7-5-13/h4-7,12,17,23H,8-11H2,1-3H3,(H,20,21)
• InChIKey: KTICGRVJZUAGNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-methylpentan-1-one
• IUPAC传统名: 2-hydroxy-1-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-methylpentan-1-one
• 别名: 1-[2-(4-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-4-methyl-1-oxopentan-2-ol

理论计算性质

JChem

• Acid pKa: 11.785924
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4469768
• LogD (pH = 7.4): 1.7038335
• Log P: 1.7084523
• 摩尔折射率: 106.0365 cm^3
• 极化性: 37.59006 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.81
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5