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

• ChemBase编号: 761953
• 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(cc1C)C)CC)C(=O)N1Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C20H26N4O2/c1-7-24-13(3)8-12(2)16(18(24)26)17(25)23-10-14-9-21-19(20(4,5)6)22-15(14)11-23/h8-9H,7,10-11H2,1-6H3
• InChIKey: FYVQANAQHSQURF-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-ethyl-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-ethyl-4,6-dimethylpyridin-2-one
• 别名: 3-[(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-1-ethyl-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3938642
• LogD (pH = 7.4): 2.3939
• Log P: 2.3939004
• 摩尔折射率: 103.1177 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: 1.07
• LOG S: -2.7
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3