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

• ChemBase编号: 702594
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: c12n(nc(c1)C#N)CCCN(c1nc(nc(c1)N1CCOCC1)N)C2
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)c1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C16H20N8O/c17-10-12-8-13-11-23(2-1-3-24(13)21-12)15-9-14(19-16(18)20-15)22-4-6-25-7-5-22/h8-9H,1-7,11H2,(H2,18,19,20)
• InChIKey: ZUTJOXAURFKMES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-(2-amino-6-morpholin-4-ylpyrimidin-4-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: 17.014864
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.07340571
• LogD (pH = 7.4): 1.1983117
• Log P: 1.2888135
• 摩尔折射率: 107.5669 cm^3
• 极化性: 34.138817 Å^3
• 极化表面积: 109.12 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: 1.16
• LOG S: -2.94
• 极化表面积: 109.12 Å^2
• 可自由旋转的化学键: 2