6-[2-amino-7-methyl-4-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one

• ChemBase编号: 743186
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: N1(C(=O)C2=CC(=O)CC(O2)(C)C)Cc2c(C1C)nc(nc2c1ccncc1)N
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1Cc2c(C1C)nc(nc2c1ccncc1)N
• InChI: InChI=1S/C20H21N5O3/c1-11-16-14(17(24-19(21)23-16)12-4-6-22-7-5-12)10-25(11)18(27)15-8-13(26)9-20(2,3)28-15/h4-8,11H,9-10H2,1-3H3,(H2,21,23,24)
• InChIKey: AJEVQODVWUTUIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-amino-7-methyl-4-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one
• IUPAC传统名: 6-[2-amino-7-methyl-4-(pyridin-4-yl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-2,2-dimethyl-3H-pyran-4-one
• 别名: 6-[(2-amino-7-methyl-4-pyridin-4-yl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-2,2-dimethyl-2,3-dihydro-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 16.326288
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0142523
• LogD (pH = 7.4): 1.0263171
• Log P: 1.0264734
• 摩尔折射率: 104.7465 cm^3
• 极化性: 40.261703 Å^3
• 极化表面积: 111.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.79
• 极化表面积: 111.3 Å^2
• 可自由旋转的化学键: 2