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

• ChemBase编号: 456990
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c12c(C(N(C(=O)CC(=O)OC)C2)C)nc(nc1c1cc(ccc1)C)N
• Canonical SMILES: COC(=O)CC(=O)N1Cc2c(C1C)nc(nc2c1cccc(c1)C)N
• InChI: InChI=1S/C18H20N4O3/c1-10-5-4-6-12(7-10)17-13-9-22(14(23)8-15(24)25-3)11(2)16(13)20-18(19)21-17/h4-7,11H,8-9H2,1-3H3,(H2,19,20,21)
• InChIKey: AOAJSWJXXXZZKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4860325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2860377
• LogD (pH = 7.4): 2.2872868
• Log P: 2.0539696
• 摩尔折射率: 93.6275 cm^3
• 极化性: 36.52062 Å^3
• 极化表面积: 98.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.17
• 极化表面积: 98.41 Å^2
• 可自由旋转的化学键: 4