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

• ChemBase编号: 724558
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cc(O)ccc1)Cc1n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1CN1CCc2c(C1c1cccc(c1)O)nc[nH]2
• InChI: InChI=1S/C19H23N5O2/c1-26-10-9-23-8-6-20-17(23)12-24-7-5-16-18(22-13-21-16)19(24)14-3-2-4-15(25)11-14/h2-4,6,8,11,13,19,25H,5,7,9-10,12H2,1H3,(H,21,22)
• InChIKey: DOYSGLCLDNJGCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.385663
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18286422
• LogD (pH = 7.4): 1.0335082
• Log P: 1.0975668
• 摩尔折射率: 99.5042 cm^3
• 极化性: 37.964996 Å^3
• 极化表面积: 79.2 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: 5
• 质子供体: 2
• Log P: 0.34
• LOG S: -1.79
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 6