3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-methyl-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 607534
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C(C)C)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C20H26N4O2/c1-12(2)16-8-7-14(17(25)23(16)6)18(26)24-10-13-9-21-19(20(3,4)5)22-15(13)11-24/h7-9,12H,10-11H2,1-6H3
• InChIKey: DLHQAYYHNISZHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-methyl-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-6-isopropyl-1-methylpyridin-2-one
• 别名: 3-[(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-6-isopropyl-1-methylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6835022
• LogD (pH = 7.4): 2.683538
• Log P: 2.6835384
• 摩尔折射率: 103.0827 cm^3
• 极化性: 38.399666 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.47
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3