4-amino-2-[4-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperazin-1-yl]pyrimidine-5-carbonitrile

• ChemBase编号: 489904
• 分子式: C18H21N9
• 平均质量: 363.41964
• 单一同位素质量: 363.19199172
• SMILES: c12n(ncc1CN1CCN(c3nc(c(C#N)cn3)N)CC1)c(cc(n2)C)C
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCN(CC1)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C18H21N9/c1-12-7-13(2)27-17(23-12)15(10-22-27)11-25-3-5-26(6-4-25)18-21-9-14(8-19)16(20)24-18/h7,9-10H,3-6,11H2,1-2H3,(H2,20,21,24)
• InChIKey: FSQNKCFFSVJTNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-[4-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperazin-1-yl]pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-[4-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperazin-1-yl]pyrimidine-5-carbonitrile
• 别名: 4-amino-2-{4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.592726
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.028683122
• LogD (pH = 7.4): 0.9852975
• Log P: 1.0404441
• 摩尔折射率: 115.9519 cm^3
• 极化性: 37.85207 Å^3
• 极化表面积: 112.26 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: 0.95
• LOG S: -1.92
• 极化表面积: 112.26 Å^2
• 可自由旋转的化学键: 3