2-amino-6-cyclobutyl-4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}pyridine-3-carbonitrile

• ChemBase编号: 559816
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: c12c(c3c(c(nc(c3)C3CCC3)N)C#N)cnn1c(cc(n2)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn2c1nc(C)cc2C)C1CCC1
• InChI: InChI=1S/C18H18N6/c1-10-6-11(2)24-18(22-10)15(9-21-24)13-7-16(12-4-3-5-12)23-17(20)14(13)8-19/h6-7,9,12H,3-5H2,1-2H3,(H2,20,23)
• InChIKey: ZNLDMOYKIUCTHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-cyclobutyl-4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-cyclobutyl-4-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}pyridine-3-carbonitrile
• 别名: 2-amino-6-cyclobutyl-4-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.38105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.390009
• LogD (pH = 7.4): 2.3908095
• Log P: 2.3908198
• 摩尔折射率: 103.8213 cm^3
• 极化性: 35.509552 Å^3
• 极化表面积: 92.89 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.9
• 极化表面积: 92.89 Å^2
• 可自由旋转的化学键: 2