N-(cyclohex-1-en-1-ylmethyl)-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 687198
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: c12c(c(nc(n1)CCC)NCC1=CCCCC1)cnn2C
• Canonical SMILES: CCCc1nc(NCC2=CCCCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H23N5/c1-3-7-14-19-15(13-11-18-21(2)16(13)20-14)17-10-12-8-5-4-6-9-12/h8,11H,3-7,9-10H2,1-2H3,(H,17,19,20)
• InChIKey: LWAGBVXOXIFBIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(cyclohex-1-en-1-ylmethyl)-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.013474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.179086
• LogD (pH = 7.4): 3.3123133
• Log P: 3.3143094
• 摩尔折射率: 98.7836 cm^3
• 极化性: 32.458355 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.19
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5