6-(4-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 781133
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: n12c(=O)c(C(=O)N3CCN(c4ncc(C#N)cc4)CC3)c[nH]c1cc(n2)C
• Canonical SMILES: N#Cc1ccc(nc1)N1CCN(CC1)C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C18H17N7O2/c1-12-8-16-21-11-14(18(27)25(16)22-12)17(26)24-6-4-23(5-7-24)15-3-2-13(9-19)10-20-15/h2-3,8,10-11,21H,4-7H2,1H3
• InChIKey: KQQRJROGDLLGPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 6-(4-{2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-1-yl)pyridine-3-carbonitrile
• 别名: 6-{4-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 10.882608
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.43526897
• LogD (pH = 7.4): 0.43556905
• Log P: 0.4357104
• 摩尔折射率: 99.5351 cm^3
• 极化性: 36.063675 Å^3
• 极化表面积: 107.15 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: -0.92
• LOG S: -2.64
• 极化表面积: 110.39 Å^2
• 可自由旋转的化学键: 2