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

• ChemBase编号: 610874
• 分子式: C20H25N7
• 平均质量: 363.4594
• 单一同位素质量: 363.21714384
• SMILES: n1c(c2c(nc1c1ccncc1)CNC2)N(CCCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(c1nc(nc2c1CNC2)c1ccncc1)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H25N7/c1-13-16(14(2)26-25-13)5-4-10-27(3)20-17-11-22-12-18(17)23-19(24-20)15-6-8-21-9-7-15/h6-9,22H,4-5,10-12H2,1-3H3,(H,25,26)
• InChIKey: WXEPRUYAPGHMIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.410318
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.38546523
• LogD (pH = 7.4): 2.0754774
• Log P: 2.5185702
• 摩尔折射率: 119.3962 cm^3
• 极化性: 40.74395 Å^3
• 极化表面积: 82.62 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: 1.53
• LOG S: -2.15
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 6