N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 772592
• 分子式: C21H25N7
• 平均质量: 375.4701
• 单一同位素质量: 375.21714384
• SMILES: n1c(c2c(nc1c1cnccc1)CNC2)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CN(c1nc(nc2c1CNC2)c1cccnc1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C21H25N7/c1-28(13-19-15-7-3-2-4-8-17(15)26-27-19)21-16-11-23-12-18(16)24-20(25-21)14-6-5-9-22-10-14/h5-6,9-10,23H,2-4,7-8,11-13H2,1H3,(H,26,27)
• InChIKey: XGJOKHNJGHWZFM-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}-N-methyl-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-2-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.421458
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0192217
• LogD (pH = 7.4): 2.708469
• Log P: 3.1454742
• 摩尔折射率: 121.8915 cm^3
• 极化性: 41.934708 Å^3
• 极化表面积: 82.62 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: 2
• Log P: 2.38
• LOG S: -2.96
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4