1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one

• ChemBase编号: 715517
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C20H26N4O2/c1-6-15-17(8-7-13(2)22-15)26-12-18(25)24-10-14-9-21-19(20(3,4)5)23-16(14)11-24/h7-9H,6,10-12H2,1-5H3
• InChIKey: VEXKDCJEEFYAAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.480556
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1778343
• LogD (pH = 7.4): 2.7793915
• Log P: 2.7968223
• 摩尔折射率: 99.5105 cm^3
• 极化性: 38.414505 Å^3
• 极化表面积: 68.21 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: 1.88
• LOG S: -3.39
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5