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

• ChemBase编号: 700793
• 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)C(C)(C)C)C1
• Canonical SMILES: COCC1(CCC1)C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C17H25N3O2/c1-16(2,3)14-18-8-12-9-20(10-13(12)19-14)15(21)17(11-22-4)6-5-7-17/h8H,5-7,9-11H2,1-4H3
• InChIKey: WHNDJZGOTBDRDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-6-[1-(methoxymethyl)cyclobutanecarbonyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-tert-butyl-6-[1-(methoxymethyl)cyclobutanecarbonyl]-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-tert-butyl-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): 2.5295796
• LogD (pH = 7.4): 2.5296152
• Log P: 2.5296156
• 摩尔折射率: 84.9225 cm^3
• 极化性: 32.844048 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.65
• LOG S: -1.97
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4