1,6-dimethyl-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 638005
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c12c(c(nc(n1)C)NCC1CCN(CCc3ccccc3)CC1)cnn2C
• Canonical SMILES: Cc1nc(NCC2CCN(CC2)CCc2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C21H28N6/c1-16-24-20(19-15-23-26(2)21(19)25-16)22-14-18-9-12-27(13-10-18)11-8-17-6-4-3-5-7-17/h3-7,15,18H,8-14H2,1-2H3,(H,22,24,25)
• InChIKey: KLPNGSGPVYZXBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,6-dimethyl-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,6-dimethyl-N-{[1-(2-phenylethyl)-4-piperidinyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.398918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6622638
• LogD (pH = 7.4): 0.8985303
• Log P: 2.9922233
• 摩尔折射率: 122.6744 cm^3
• 极化性: 41.912544 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.41
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6