1-[2-amino-7-methyl-4-(3-methylphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxyethan-1-one

• ChemBase编号: 751077
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c12c(C(N(C2)C(=O)COC)C)nc(nc1c1cc(ccc1)C)N
• Canonical SMILES: COCC(=O)N1Cc2c(C1C)nc(nc2c1cccc(c1)C)N
• InChI: InChI=1S/C17H20N4O2/c1-10-5-4-6-12(7-10)16-13-8-21(14(22)9-23-3)11(2)15(13)19-17(18)20-16/h4-7,11H,8-9H2,1-3H3,(H2,18,19,20)
• InChIKey: ZMFNLWVXIHZXIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-amino-7-methyl-4-(3-methylphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[2-amino-7-methyl-4-(3-methylphenyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-methoxyethanone
• 别名: 6-(methoxyacetyl)-7-methyl-4-(3-methylphenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.34065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8404603
• LogD (pH = 7.4): 1.8417096
• Log P: 1.8417256
• 摩尔折射率: 88.9677 cm^3
• 极化性: 34.603546 Å^3
• 极化表面积: 81.34 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: 1
• Log P: 1.49
• LOG S: -2.75
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 3