1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 688124
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c12n(c(CC(=O)N3Cc4c(C(C3)O)cccc4)cn1)cccc2C
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C19H19N3O2/c1-13-5-4-8-22-15(10-20-19(13)22)9-18(24)21-11-14-6-2-3-7-16(14)17(23)12-21/h2-8,10,17,23H,9,11-12H2,1H3
• InChIKey: ZZWYSVMIJFZGPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 2-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.034659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5222229
• LogD (pH = 7.4): 1.265199
• Log P: 1.3164952
• 摩尔折射率: 92.908 cm^3
• 极化性: 34.937393 Å^3
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.37
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 2