1,3,6-trimethyl-N-[1-(pyridin-3-yl)propan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 689954
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c12c(c(nc(n2)C)NC(Cc2cnccc2)C)c(nn1C)C
• Canonical SMILES: CC(Nc1nc(C)nc2c1c(C)nn2C)Cc1cccnc1
• InChI: InChI=1S/C16H20N6/c1-10(8-13-6-5-7-17-9-13)18-15-14-11(2)21-22(4)16(14)20-12(3)19-15/h5-7,9-10H,8H2,1-4H3,(H,18,19,20)
• InChIKey: ODUXVJOHZXJUQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,6-trimethyl-N-[1-(pyridin-3-yl)propan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3,6-trimethyl-N-[1-(pyridin-3-yl)propan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1,3,6-trimethyl-N-[1-methyl-2-(3-pyridinyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.509922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6514773
• LogD (pH = 7.4): 1.9024688
• Log P: 1.907231
• 摩尔折射率: 99.2587 cm^3
• 极化性: 32.75602 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -1.53
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4