2-ethyl-6-[4-(4-fluorophenyl)oxane-4-carbonyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 316965
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: N1(C(=O)C2(c3ccc(cc3)F)CCOCC2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C1(CCOCC1)c1ccc(cc1)F
• InChI: InChI=1S/C20H22FN3O2/c1-2-18-22-11-14-12-24(13-17(14)23-18)19(25)20(7-9-26-10-8-20)15-3-5-16(21)6-4-15/h3-6,11H,2,7-10,12-13H2,1H3
• InChIKey: PMBFGVFCDSHDCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-6-[4-(4-fluorophenyl)oxane-4-carbonyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-ethyl-6-[4-(4-fluorophenyl)oxane-4-carbonyl]-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-ethyl-6-{[4-(4-fluorophenyl)tetrahydro-2H-pyran-4-yl]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): 2.5636535
• LogD (pH = 7.4): 2.563732
• Log P: 2.563733
• 摩尔折射率: 96.383 cm^3
• 极化性: 36.58717 Å^3
• 极化表面积: 55.32 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: 1.43
• LOG S: -3.01
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3