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

• ChemBase编号: 684668
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: c12nc(nc(c1cnn2C)NCC1(CC1)Cn1nccc1)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCC1(CC1)Cn1cccn1)c1cccnc1
• InChI: InChI=1S/C19H20N8/c1-26-18-15(11-23-26)17(24-16(25-18)14-4-2-7-20-10-14)21-12-19(5-6-19)13-27-9-3-8-22-27/h2-4,7-11H,5-6,12-13H2,1H3,(H,21,24,25)
• InChIKey: WBVOZABVOHJCFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.766703
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8872429
• LogD (pH = 7.4): 1.895475
• Log P: 1.8955812
• 摩尔折射率: 136.4824 cm^3
• 极化性: 39.27148 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: 0.62
• LOG S: -2.36
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6