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

• ChemBase编号: 441957
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c12c(C(N(C(=O)Cn3c(=O)nccc3)C2)C)nc(nc1c1cc(ccc1)C)N
• Canonical SMILES: Nc1nc2C(C)N(Cc2c(n1)c1cccc(c1)C)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C20H20N6O2/c1-12-5-3-6-14(9-12)18-15-10-26(13(2)17(15)23-19(21)24-18)16(27)11-25-8-4-7-22-20(25)28/h3-9,13H,10-11H2,1-2H3,(H2,21,23,24)
• InChIKey: HVJFTBFWUBNWMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-amino-7-methyl-4-(3-methylphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[2-amino-7-methyl-4-(3-methylphenyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}pyrimidin-2-one
• 别名: 1-{2-[2-amino-7-methyl-4-(3-methylphenyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.90032
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2931805
• LogD (pH = 7.4): 1.2944298
• Log P: 1.2944458
• 摩尔折射率: 105.9307 cm^3
• 极化性: 40.403778 Å^3
• 极化表面积: 104.78 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: 1
• Log P: 0.84
• LOG S: -2.66
• 极化表面积: 107.0 Å^2
• 可自由旋转的化学键: 3