5-(cyclohex-1-en-1-yl)-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-amine

• ChemBase编号: 615970
• 分子式: C14H18N4
• 平均质量: 242.31952
• 单一同位素质量: 242.1531466
• SMILES: c12c(c(c(c(n1)C)C1=CCCCC1)C)c(n[nH]2)N
• Canonical SMILES: Cc1nc2[nH]nc(c2c(c1C1=CCCCC1)C)N
• InChI: InChI=1S/C14H18N4/c1-8-11(10-6-4-3-5-7-10)9(2)16-14-12(8)13(15)17-18-14/h6H,3-5,7H2,1-2H3,(H3,15,16,17,18)
• InChIKey: HSNYQZGDUZJQTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclohex-1-en-1-yl)-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-amine
• IUPAC传统名: 5-(cyclohex-1-en-1-yl)-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-amine
• 别名: 5-cyclohex-1-en-1-yl-4,6-dimethyl-1H-pyrazolo[3,4-b]pyridin-3-amine

理论计算性质

JChem

• Acid pKa: 14.548731
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7025204
• LogD (pH = 7.4): 2.7045376
• Log P: 2.7045636
• 摩尔折射率: 75.557 cm^3
• 极化性: 27.897697 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.01
• LOG S: -3.54
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 1