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

• ChemBase编号: 593744
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)Cc1c(nccc1)N
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)Cc1cccnc1N
• InChI: InChI=1S/C19H21N5O/c1-25-15-6-4-13(5-7-15)19-22-16-8-10-24(12-17(16)23-19)11-14-3-2-9-21-18(14)20/h2-7,9H,8,10-12H2,1H3,(H2,20,21)(H,22,23)
• InChIKey: VIKPDCQYJFMEHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.324033
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5173913
• LogD (pH = 7.4): 1.6814027
• Log P: 1.7482638
• 摩尔折射率: 109.3652 cm^3
• 极化性: 37.84194 Å^3
• 极化表面积: 80.06 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: 2
• Log P: 1.72
• LOG S: -2.11
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 4