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

• ChemBase编号: 364851
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)Cc1n(cnc1)CCOC
• Canonical SMILES: COCCn1cncc1CN1CCc2c(C1)nc([nH]2)c1ccc(cc1)OC
• InChI: InChI=1S/C20H25N5O2/c1-26-10-9-25-14-21-11-16(25)12-24-8-7-18-19(13-24)23-20(22-18)15-3-5-17(27-2)6-4-15/h3-6,11,14H,7-10,12-13H2,1-2H3,(H,22,23)
• InChIKey: ICQDIVKWHIIYRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.324018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6271941
• LogD (pH = 7.4): 1.0349598
• Log P: 1.1786364
• 摩尔折射率: 115.2807 cm^3
• 极化性: 40.5436 Å^3
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.47
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 7