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

• ChemBase编号: 583488
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cc(O)ccc1)CC(N1CCOCC1)(C)C
• Canonical SMILES: Oc1cccc(c1)C1N(CCc2c1nc[nH]2)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H28N4O2/c1-20(2,24-8-10-26-11-9-24)13-23-7-6-17-18(22-14-21-17)19(23)15-4-3-5-16(25)12-15/h3-5,12,14,19,25H,6-11,13H2,1-2H3,(H,21,22)
• InChIKey: HNOJHMCARGINIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.395175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.79440194
• LogD (pH = 7.4): 1.2569435
• Log P: 1.5687358
• 摩尔折射率: 102.8202 cm^3
• 极化性: 39.79871 Å^3
• 极化表面积: 64.62 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: 5
• 质子供体: 2
• Log P: 0.86
• LOG S: -0.95
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 4