1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-4-(pyridin-4-yl)-1,4-diazepan-6-ol

• ChemBase编号: 817894
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12c(cnn1cccn2)CN1CC(CN(c2ccncc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ccncc1)Cc1cnn2c1nccc2
• InChI: InChI=1S/C17H20N6O/c24-16-12-21(8-9-22(13-16)15-2-5-18-6-3-15)11-14-10-20-23-7-1-4-19-17(14)23/h1-7,10,16,24H,8-9,11-13H2
• InChIKey: XKSNHZDWZSHUQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-4-(pyridin-4-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-4-(pyridin-4-yl)-1,4-diazepan-6-ol
• 别名: 1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-4-pyridin-4-yl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.501628
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5781956
• LogD (pH = 7.4): -0.75619996
• Log P: 0.4846018
• 摩尔折射率: 102.6705 cm^3
• 极化性: 34.685135 Å^3
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.41
• LOG S: -0.21
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 3