6-[2-(ethylamino)pyrimidine-5-carbonyl]-2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 780786
• 分子式: C14H16N6O2
• 平均质量: 300.31584
• 单一同位素质量: 300.13347378
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1cnc(nc1)NCC)C2
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1Cc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C14H16N6O2/c1-3-15-14-16-4-9(5-17-14)13(22)20-6-10-11(7-20)18-8(2)19-12(10)21/h4-5H,3,6-7H2,1-2H3,(H,15,16,17)(H,18,19,21)
• InChIKey: ZTHICBUFBCJEAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(ethylamino)pyrimidine-5-carbonyl]-2-methyl-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 6-[2-(ethylamino)pyrimidine-5-carbonyl]-2-methyl-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 6-{[2-(ethylamino)-5-pyrimidinyl]carbonyl}-2-methyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.188392
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3460538
• LogD (pH = 7.4): -1.3520961
• Log P: -1.3458878
• 摩尔折射率: 82.8042 cm^3
• 极化性: 29.408705 Å^3
• 极化表面积: 99.58 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: 5
• 质子供体: 2
• Log P: -1.28
• LOG S: -1.61
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 3