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

• ChemBase编号: 695157
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)CCCCCCO
• Canonical SMILES: OCCCCCCN1CCc2c(C1)nc([nH]2)c1cccc(c1)OC
• InChI: InChI=1S/C19H27N3O2/c1-24-16-8-6-7-15(13-16)19-20-17-9-11-22(14-18(17)21-19)10-4-2-3-5-12-23/h6-8,13,23H,2-5,9-12,14H2,1H3,(H,20,21)
• InChIKey: XOKUMTWJHKPKOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.4632121
• Log P: 2.2522893
• 摩尔折射率: 106.8999 cm^3
• 极化性: 37.8393 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.192573
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3861815

Provided by Chembridge

• Log P: 2.55
• LOG S: -2.77
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2