N-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-methyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase编号: 562977
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)Nc1cc3C(=O)CC(Oc3cc1)(CC)C)C2
• Canonical SMILES: CCC1(C)CC(=O)c2c(O1)ccc(c2)NC(=O)N1Cc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C20H22N4O4/c1-4-20(3)8-16(25)13-7-12(5-6-17(13)28-20)23-19(27)24-9-14-15(10-24)21-11(2)22-18(14)26/h5-7H,4,8-10H2,1-3H3,(H,23,27)(H,21,22,26)
• InChIKey: ZFRLURQZMICWIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-1-benzopyran-6-yl)-2-methyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2-ethyl-2-methyl-4-oxo-3H-1-benzopyran-6-yl)-2-methyl-4-oxo-3H,5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• 别名: N-(2-ethyl-2-methyl-4-oxo-3,4-dihydro-2H-chromen-6-yl)-2-methyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.18829
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6806873
• LogD (pH = 7.4): 0.67455846
• Log P: 0.6807671
• 摩尔折射率: 104.3001 cm^3
• 极化性: 38.733257 Å^3
• 极化表面积: 100.1 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: 5
• 质子供体: 2
• Log P: 2.45
• LOG S: -4.08
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 2