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

• ChemBase编号: 673404
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)CC(C)(C)C)C2
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)CC(C)(C)C
• InChI: InChI=1S/C19H25N3O2/c1-19(2,3)11-17(23)22-9-8-15-16(12-22)21-18(20-15)13-6-5-7-14(10-13)24-4/h5-7,10H,8-9,11-12H2,1-4H3,(H,20,21)
• InChIKey: XEDHQNWRMOIWKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3,3-dimethylbutan-1-one
• IUPAC传统名: 1-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3,3-dimethylbutan-1-one
• 别名: 5-(3,3-dimethylbutanoyl)-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.679176
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2186406
• LogD (pH = 7.4): 2.431393
• Log P: 2.4349966
• 摩尔折射率: 104.4184 cm^3
• 极化性: 36.974773 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.32
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4