5-{[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-N,N-dimethylpyridin-2-amine

• ChemBase编号: 574744
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)Cc1cnc(N(C)C)cc1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C21H25N5O/c1-25(2)20-8-7-15(12-22-20)13-26-10-9-18-19(14-26)24-21(23-18)16-5-4-6-17(11-16)27-3/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,23,24)
• InChIKey: CQCYDISDJVUQDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-{[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-N,N-dimethylpyridin-2-amine
• 别名: 5-{[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• Acid pKa: 12.192301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7534505
• LogD (pH = 7.4): 2.45224
• Log P: 2.6852336
• 摩尔折射率: 119.0934 cm^3
• 极化性: 41.532425 Å^3
• 极化表面积: 57.28 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: 1
• Log P: 2.52
• LOG S: -2.99
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 5