5-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 616287
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1c(N2Cc3n(nc(c3)C#N)CCC2)nccc1N1CC(O)CCC1
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)c1nccc(n1)N1CCCC(C1)O
• InChI: InChI=1S/C17H21N7O/c18-10-13-9-14-11-23(7-2-8-24(14)21-13)17-19-5-4-16(20-17)22-6-1-3-15(25)12-22/h4-5,9,15,25H,1-3,6-8,11-12H2
• InChIKey: MGAIWEDVZHHVGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.869825
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.3978154
• LogD (pH = 7.4): 1.4157678
• Log P: 1.5172448
• 摩尔折射率: 106.982 cm^3
• 极化性: 34.748165 Å^3
• 极化表面积: 94.1 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: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.01
• 极化表面积: 94.1 Å^2
• 可自由旋转的化学键: 2