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

• ChemBase编号: 783494
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c12c(C(N(C2)C(=O)CCCc2c[nH]nc2)C)nc(nc1c1cc(ccc1)C)N
• Canonical SMILES: Cc1cccc(c1)c1nc(N)nc2c1CN(C2C)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C21H24N6O/c1-13-5-3-7-16(9-13)20-17-12-27(14(2)19(17)25-21(22)26-20)18(28)8-4-6-15-10-23-24-11-15/h3,5,7,9-11,14H,4,6,8,12H2,1-2H3,(H,23,24)(H2,22,25,26)
• InChIKey: WJRJJFOLQFZFND-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]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[2-amino-7-methyl-4-(3-methylphenyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 7-methyl-4-(3-methylphenyl)-6-[4-(1H-pyrazol-4-yl)butanoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.314097
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0420992
• LogD (pH = 7.4): 3.0434904
• Log P: 3.0435083
• 摩尔折射率: 110.1256 cm^3
• 极化性: 42.158222 Å^3
• 极化表面积: 100.79 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: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.88
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 5