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

• ChemBase编号: 621502
• 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(c(cc1)O)OCC)Cc1c(nc[nH]1)C
• Canonical SMILES: CCOc1cc(ccc1O)C1N(CCc2c1nc[nH]2)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H23N5O2/c1-3-26-17-8-13(4-5-16(17)25)19-18-14(21-11-23-18)6-7-24(19)9-15-12(2)20-10-22-15/h4-5,8,10-11,19,25H,3,6-7,9H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: VYLHUKKXJNJUAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-4-{5-[(4-methyl-1H-imidazol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol
• IUPAC传统名: 2-ethoxy-4-{5-[(5-methyl-3H-imidazol-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}phenol
• 别名: 2-ethoxy-4-{5-[(4-methyl-1H-imidazol-5-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: 9.905354
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.45319286
• LogD (pH = 7.4): 1.0019932
• Log P: 1.0982078
• 摩尔折射率: 99.9178 cm^3
• 极化性: 37.95447 Å^3
• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.02
• LOG S: -2.1
• 极化表面积: 90.06 Å^2
• 可自由旋转的化学键: 5