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

• ChemBase编号: 775527
• 分子式: C19H16N8
• 平均质量: 356.38394
• 单一同位素质量: 356.14979255
• SMILES: c12nc(nc(c1cnn2C)NCc1c2n(nc1)cccc2)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1cnn2c1cccc2)c1cccnc1
• InChI: InChI=1S/C19H16N8/c1-26-19-15(12-22-26)18(24-17(25-19)13-5-4-7-20-9-13)21-10-14-11-23-27-8-3-2-6-16(14)27/h2-9,11-12H,10H2,1H3,(H,21,24,25)
• InChIKey: ZCFJSKBBOKZCJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.28563
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5081933
• LogD (pH = 7.4): 2.5163472
• Log P: 2.5164523
• 摩尔折射率: 136.2 cm^3
• 极化性: 39.530216 Å^3
• 极化表面积: 85.82 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -3.86
• 极化表面积: 85.82 Å^2
• 可自由旋转的化学键: 4