6-[1-(methoxymethyl)cyclobutanecarbonyl]-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 752777
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)C2(COC)CCC2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: COCC1(CCC1)C(=O)N1Cc2c(C1)nc(nc2)CC(C)C
• InChI: InChI=1S/C17H25N3O2/c1-12(2)7-15-18-8-13-9-20(10-14(13)19-15)16(21)17(11-22-3)5-4-6-17/h8,12H,4-7,9-11H2,1-3H3
• InChIKey: PSTHEVFGLBCJPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(methoxymethyl)cyclobutanecarbonyl]-2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 6-[1-(methoxymethyl)cyclobutanecarbonyl]-2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-isobutyl-6-{[1-(methoxymethyl)cyclobutyl]carbonyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1311424
• LogD (pH = 7.4): 2.131209
• Log P: 2.1312099
• 摩尔折射率: 84.9966 cm^3
• 极化性: 32.844707 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.13
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5