3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-2-(4-methoxyphenyl)imidazo[1,2-a]pyridine

• ChemBase编号: 485637
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(n2c(nc1c1ccc(cc1)OC)cccc2)CN1Cc2c([nH]cn2)CC1
• Canonical SMILES: COc1ccc(cc1)c1nc2n(c1CN1CCc3c(C1)nc[nH]3)cccc2
• InChI: InChI=1S/C21H21N5O/c1-27-16-7-5-15(6-8-16)21-19(26-10-3-2-4-20(26)24-21)13-25-11-9-17-18(12-25)23-14-22-17/h2-8,10,14H,9,11-13H2,1H3,(H,22,23)
• InChIKey: WNWWOTGQECTPIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.044252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29699323
• LogD (pH = 7.4): 1.7706659
• Log P: 1.9150149
• 摩尔折射率: 105.9267 cm^3
• 极化性: 41.261307 Å^3
• 极化表面积: 58.45 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: 1
• Log P: 1.88
• LOG S: -2.42
• 极化表面积: 58.45 Å^2
• 可自由旋转的化学键: 4