4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-(2-methoxyethyl)pyrrolidin-2-one

• ChemBase编号: 558308
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: N1(C(=O)C2CN(C(=O)C2)CCOC)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C18H26N4O3/c1-18(2,3)17-19-8-13-10-22(11-14(13)20-17)16(24)12-7-15(23)21(9-12)5-6-25-4/h8,12H,5-7,9-11H2,1-4H3
• InChIKey: WXLMGOVVKVFCJV-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-(2-methoxyethyl)pyrrolidin-2-one
• IUPAC传统名: 4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-(2-methoxyethyl)pyrrolidin-2-one
• 别名: 4-[(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-1-(2-methoxyethyl)pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.64186203
• LogD (pH = 7.4): 0.6418976
• Log P: 0.64189804
• 摩尔折射率: 93.5357 cm^3
• 极化性: 35.928913 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.69
• LOG S: -2.45
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5