(5-{[2-(benzylamino)pyrimidin-5-yl]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol

• ChemBase编号: 654777
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1cnc(nc1)NCc1ccccc1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1cnc(nc1)NCc1ccccc1)C
• InChI: InChI=1S/C20H24N6O/c1-25-19-7-8-26(13-17(19)18(14-27)24-25)12-16-10-22-20(23-11-16)21-9-15-5-3-2-4-6-15/h2-6,10-11,27H,7-9,12-14H2,1H3,(H,21,22,23)
• InChIKey: MNMHSADFXCFISF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[2-(benzylamino)pyrimidin-5-yl]methyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• IUPAC传统名: (5-{[2-(benzylamino)pyrimidin-5-yl]methyl}-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl)methanol
• 别名: (5-{[2-(benzylamino)pyrimidin-5-yl]methyl}-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.918251
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.1954498
• LogD (pH = 7.4): 1.0310851
• Log P: 1.0648129
• 摩尔折射率: 119.1246 cm^3
• 极化性: 39.808693 Å^3
• 极化表面积: 79.1 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: 0.21
• LOG S: -2.34
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 6