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

• ChemBase编号: 555564
• 分子式: C13H18N6
• 平均质量: 258.32222
• 单一同位素质量: 258.15929461
• SMILES: c1(c([nH]nc1C)C)CNc1nc(nc2c1CNC2)C
• Canonical SMILES: Cc1nc(NCc2c(C)n[nH]c2C)c2c(n1)CNC2
• InChI: InChI=1S/C13H18N6/c1-7-10(8(2)19-18-7)5-15-13-11-4-14-6-12(11)16-9(3)17-13/h14H,4-6H2,1-3H3,(H,18,19)(H,15,16,17)
• InChIKey: YIKQBGXHHXFAEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.045205
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3472252
• LogD (pH = 7.4): 0.25669023
• Log P: 0.5686676
• 摩尔折射率: 77.1756 cm^3
• 极化性: 27.682247 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.17
• LOG S: -1.53
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 3