3-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase编号: 528631
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)C(C)(C)C)C2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: O=c1[nH]c(ccc1C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-22(2,3)21-23-11-15-12-26(13-18(15)25-21)20(28)16-9-10-17(24-19(16)27)14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3,(H,24,27)
• InChIKey: VOYOGHFTIHYYIW-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}-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-6-phenyl-1H-pyridin-2-one
• 别名: 3-[(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-6-phenylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.108954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4061866
• LogD (pH = 7.4): 2.4054568
• Log P: 2.406232
• 摩尔折射率: 109.0544 cm^3
• 极化性: 40.692787 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 1.07
• LOG S: -2.84
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3