N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 494967
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c12nc(nc(c1cnn2C)NCc1n[nH]c2c1CCC2)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCc1n[nH]c2c1CCC2)C1CCCC1
• InChI: InChI=1S/C18H23N7/c1-25-18-13(9-20-25)17(21-16(22-18)11-5-2-3-6-11)19-10-15-12-7-4-8-14(12)23-24-15/h9,11H,2-8,10H2,1H3,(H,23,24)(H,19,21,22)
• InChIKey: LDRBRNQFWQOSKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-1-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.387665
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9562852
• LogD (pH = 7.4): 2.9565058
• Log P: 2.9565086
• 摩尔折射率: 110.3294 cm^3
• 极化性: 36.37344 Å^3
• 极化表面积: 84.31 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: 2
• Log P: 2.56
• LOG S: -3.85
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4