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

• ChemBase编号: 371226
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H22N4O2/c1-5-21-7-6-12(8-15(21)23)16(24)22-10-13-9-19-17(18(2,3)4)20-14(13)11-22/h6-9H,5,10-11H2,1-4H3
• InChIKey: XRQUVIBSKCCAIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9032503
• LogD (pH = 7.4): 1.9032865
• Log P: 1.9032869
• 摩尔折射率: 92.9415 cm^3
• 极化性: 34.72231 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: -0.22
• LOG S: -2.7
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3