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

• ChemBase编号: 457597
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1(nc(cc1C)C)CC(Nc1nc(nc2c1CNC2)c1ccncc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)Nc1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C19H23N7/c1-12-8-14(3)26(25-12)11-13(2)22-19-16-9-21-10-17(16)23-18(24-19)15-4-6-20-7-5-15/h4-8,13,21H,9-11H2,1-3H3,(H,22,23,24)
• InChIKey: QHWRUQLSHVGFBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.894733
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.44382215
• LogD (pH = 7.4): 1.2469051
• Log P: 1.693208
• 摩尔折射率: 124.9166 cm^3
• 极化性: 38.8988 Å^3
• 极化表面积: 80.55 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: 0.44
• LOG S: -1.12
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 5