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

• ChemBase编号: 858028
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)Nc1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C18H21N7O/c1-25-16(5-8-21-25)15(11-26-2)23-18-13-9-20-10-14(13)22-17(24-18)12-3-6-19-7-4-12/h3-8,15,20H,9-11H2,1-2H3,(H,22,23,24)
• InChIKey: YDXPKCPTNXTBNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.143286
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4581308
• LogD (pH = 7.4): 0.22904569
• Log P: 0.6738462
• 摩尔折射率: 121.8714 cm^3
• 极化性: 37.905434 Å^3
• 极化表面积: 89.78 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: 6
• 质子供体: 2
• Log P: -1.59
• LOG S: -0.71
• 极化表面积: 89.78 Å^2
• 可自由旋转的化学键: 6