6-cyclopentyl-N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 543121
• 分子式: C18H26N8
• 平均质量: 354.45264
• 单一同位素质量: 354.22804287
• SMILES: c12nc(nc(c1cnn2C)NCCCn1nc(nc1C)C)C1CCCC1
• Canonical SMILES: Cc1nn(c(n1)C)CCCNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C18H26N8/c1-12-21-13(2)26(24-12)10-6-9-19-17-15-11-20-25(3)18(15)23-16(22-17)14-7-4-5-8-14/h11,14H,4-10H2,1-3H3,(H,19,22,23)
• InChIKey: PILIZHYFADESEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.427261
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3769233
• LogD (pH = 7.4): 2.3779862
• Log P: 2.3779998
• 摩尔折射率: 125.7359 cm^3
• 极化性: 37.988934 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.12
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6