N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-6-ethyl-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 752931
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: c12c(nc(nc1N(Cc1n[nH]c3c1CCCCC3)C)CC)n(nc2)C
• Canonical SMILES: CCc1nc(N(Cc2n[nH]c3c2CCCCC3)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H25N7/c1-4-16-20-17(13-10-19-25(3)18(13)21-16)24(2)11-15-12-8-6-5-7-9-14(12)22-23-15/h10H,4-9,11H2,1-3H3,(H,22,23)
• InChIKey: SOTKJYQRHDEREX-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}-6-ethyl-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-6-ethyl-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-ethyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.421458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4331796
• LogD (pH = 7.4): 3.5346124
• Log P: 3.536073
• 摩尔折射率: 111.7919 cm^3
• 极化性: 37.099346 Å^3
• 极化表面积: 75.52 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: 1
• Log P: 2.61
• LOG S: -3.9
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4