1-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 684728
• 分子式: C18H15N9
• 平均质量: 357.372
• 单一同位素质量: 357.14504153
• SMILES: c12nc(nc(c1cnn2C)NCc1c2n(nc1)cccn2)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1cnn2c1nccc2)c1ccncc1
• InChI: InChI=1S/C18H15N9/c1-26-18-14(11-22-26)16(24-15(25-18)12-3-6-19-7-4-12)21-9-13-10-23-27-8-2-5-20-17(13)27/h2-8,10-11H,9H2,1H3,(H,21,24,25)
• InChIKey: AHGKLFIPURKLHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.229418
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6344668
• LogD (pH = 7.4): 1.6365588
• Log P: 1.6365855
• 摩尔折射率: 133.9957 cm^3
• 极化性: 37.960316 Å^3
• 极化表面积: 98.71 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: 6
• 质子供体: 1
• Log P: -0.45
• LOG S: -3.84
• 极化表面积: 98.71 Å^2
• 可自由旋转的化学键: 4