N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 703884
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: n1c(c2c(nc1c1cnccc1)CNC2)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CN(c1nc(nc2c1CNC2)c1cccnc1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C20H25N7/c1-20(2,3)17-8-14(25-26-17)12-27(4)19-15-10-22-11-16(15)23-18(24-19)13-6-5-7-21-9-13/h5-9,22H,10-12H2,1-4H3,(H,25,26)
• InChIKey: OBJPYDPQHBQPOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.414492
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1918803
• LogD (pH = 7.4): 2.8816075
• Log P: 3.3186796
• 摩尔折射率: 118.4704 cm^3
• 极化性: 40.899967 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.4
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5