N-(cyclohexylmethyl)-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 676919
• 分子式: C18H22N6
• 平均质量: 322.40748
• 单一同位素质量: 322.19059473
• SMILES: c12nc(nc(c1cnn2C)NCC1CCCCC1)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCC1CCCCC1)c1cccnc1
• InChI: InChI=1S/C18H22N6/c1-24-18-15(12-21-24)17(20-10-13-6-3-2-4-7-13)22-16(23-18)14-8-5-9-19-11-14/h5,8-9,11-13H,2-4,6-7,10H2,1H3,(H,20,22,23)
• InChIKey: LVYXHPRGBDPOBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(cyclohexylmethyl)-1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(cyclohexylmethyl)-1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 摩尔折射率: 117.4125 cm^3
• 极化性: 36.639893 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 19.071999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1451807
• LogD (pH = 7.4): 3.1532803
• Log P: 3.1533847

Provided by Chembridge

• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.86