2-amino-4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-5H,6H,7H,8H,9H-cyclohepta[b]pyridine-3-carbonitrile

• ChemBase编号: 535792
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c12c(c3c(c(nc4c3CCCCC4)N)C#N)cnn1c(cc(n2)C)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnn3c1nc(C)cc3C)CCCCC2
• InChI: InChI=1S/C19H20N6/c1-11-8-12(2)25-19(23-11)15(10-22-25)17-13-6-4-3-5-7-16(13)24-18(21)14(17)9-20/h8,10H,3-7H2,1-2H3,(H2,21,24)
• InChIKey: XWIYIUXQLSKHJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-5H,6H,7H,8H,9H-cyclohepta[b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-5H,6H,7H,8H,9H-cyclohepta[b]pyridine-3-carbonitrile
• 别名: 2-amino-4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8031752
• LogD (pH = 7.4): 2.8057902
• Log P: 2.8058236
• 摩尔折射率: 108.889 cm^3
• 极化性: 37.27448 Å^3
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.73
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 1