N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 516678
• 分子式: C20H22N8
• 平均质量: 374.44228
• 单一同位素质量: 374.19674274
• SMILES: c12nc(nc(c1cnn2C)NCc1n[nH]c2c1CCCCC2)c1cnccc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1n[nH]c2c1CCCCC2)c1cccnc1
• InChI: InChI=1S/C20H22N8/c1-28-20-15(11-23-28)19(24-18(25-20)13-6-5-9-21-10-13)22-12-17-14-7-3-2-4-8-16(14)26-27-17/h5-6,9-11H,2-4,7-8,12H2,1H3,(H,26,27)(H,22,24,25)
• InChIKey: HBDDFADHLHZWQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.64
• 极化表面积: 97.2 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.376139
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8425696
• LogD (pH = 7.4): 2.850778
• Log P: 2.850884
• 摩尔折射率: 131.56 cm^3
• 极化性: 41.03288 Å^3
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 4