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

• ChemBase编号: 540909
• 分子式: C21H26N4OS
• 平均质量: 382.52234
• 单一同位素质量: 382.18273247
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)Cc1scc(c1)CN(C)C
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C21H26N4OS/c1-24(2)11-15-10-18(27-14-15)12-25-9-8-19-20(13-25)23-21(22-19)16-4-6-17(26-3)7-5-16/h4-7,10,14H,8-9,11-13H2,1-3H3,(H,22,23)
• InChIKey: HTGCZYPRXWAUET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.324065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0287247
• LogD (pH = 7.4): 1.9865612
• Log P: 3.054683
• 摩尔折射率: 121.9408 cm^3
• 极化性: 43.300438 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.35
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 6