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

• ChemBase编号: 467560
• 分子式: C21H25N7
• 平均质量: 375.4701
• 单一同位素质量: 375.21714384
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNc1nc(nc2c1CNC2)c1ccncc1
• Canonical SMILES: Cc1nn(c(c1)C)CC1(CC1)CNc1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C21H25N7/c1-14-9-15(2)28(27-14)13-21(5-6-21)12-24-20-17-10-23-11-18(17)25-19(26-20)16-3-7-22-8-4-16/h3-4,7-9,23H,5-6,10-13H2,1-2H3,(H,24,25,26)
• InChIKey: NRXRMDYXVQAZGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.293709
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.23684333
• LogD (pH = 7.4): 1.454398
• Log P: 1.9016327
• 摩尔折射率: 132.3203 cm^3
• 极化性: 41.85392 Å^3
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: -1.49
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 6