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

• ChemBase编号: 580007
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)C(=O)CCC)Cc2c(C1C)nc(nc2c1cc(ccc1)C)N
• Canonical SMILES: CCCC(=O)C(=O)N1Cc2c(C1C)nc(nc2c1cccc(c1)C)N
• InChI: InChI=1S/C19H22N4O2/c1-4-6-15(24)18(25)23-10-14-16(12(23)3)21-19(20)22-17(14)13-8-5-7-11(2)9-13/h5,7-9,12H,4,6,10H2,1-3H3,(H2,20,21,22)
• InChIKey: MQUULRKANMHQHZ-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]pentane-1,2-dione
• IUPAC传统名: 1-[2-amino-7-methyl-4-(3-methylphenyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pentane-1,2-dione
• 别名: 1-[2-amino-7-methyl-4-(3-methylphenyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]-1-oxopentan-2-one

理论计算性质

JChem

• Acid pKa: 16.340689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.448907
• LogD (pH = 7.4): 3.4501555
• Log P: 3.4501712
• 摩尔折射率: 97.0882 cm^3
• 极化性: 37.668194 Å^3
• 极化表面积: 89.18 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: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.94
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 4