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

• ChemBase编号: 730161
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c12c(cnn1cccn2)CN1CC(CN(C2CCOCC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C1CCOCC1)Cc1cnn2c1nccc2
• InChI: InChI=1S/C17H25N5O2/c23-16-12-20(6-7-21(13-16)15-2-8-24-9-3-15)11-14-10-19-22-5-1-4-18-17(14)22/h1,4-5,10,15-16,23H,2-3,6-9,11-13H2
• InChIKey: BCDHWDLOGKFHNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,4-diazepan-6-ol
• IUPAC传统名: 1-(oxan-4-yl)-4-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1,4-diazepan-6-ol
• 别名: 1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-4-(tetrahydro-2H-pyran-4-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.515143
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5928416
• LogD (pH = 7.4): -2.1759973
• Log P: -0.22765988
• 摩尔折射率: 102.8044 cm^3
• 极化性: 35.557266 Å^3
• 极化表面积: 66.13 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: 6
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.31
• 极化表面积: 66.13 Å^2
• 可自由旋转的化学键: 3