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

• ChemBase编号: 577965
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: n1c(c2c(nc1c1ccncc1)CNC2)N(Cc1n[nH]c2c1CCC2)C
• Canonical SMILES: CN(c1nc(nc2c1CNC2)c1ccncc1)Cc1n[nH]c2c1CCC2
• InChI: InChI=1S/C19H21N7/c1-26(11-17-13-3-2-4-15(13)24-25-17)19-14-9-21-10-16(14)22-18(23-19)12-5-7-20-8-6-12/h5-8,21H,2-4,9-11H2,1H3,(H,24,25)
• InChIKey: GKOJQNYIHNQWAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-methyl-2-(4-pyridinyl)-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.416095
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.17760287
• LogD (pH = 7.4): 1.8633453
• Log P: 2.3049958
• 摩尔折射率: 112.6895 cm^3
• 极化性: 38.247753 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: 1.06
• LOG S: -1.63
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4