2-butoxy-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}ethan-1-one

• ChemBase编号: 342050
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: N1(Cc2c(nc(nc2)CC)C1)C(=O)COCCCC
• Canonical SMILES: CCCCOCC(=O)N1Cc2c(C1)cnc(n2)CC
• InChI: InChI=1S/C14H21N3O2/c1-3-5-6-19-10-14(18)17-8-11-7-15-13(4-2)16-12(11)9-17/h7H,3-6,8-10H2,1-2H3
• InChIKey: YWFOLPRTLAFSEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.719847
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3990316
• LogD (pH = 7.4): 1.3991102
• Log P: 1.3991112
• 摩尔折射率: 73.1469 cm^3
• 极化性: 28.054783 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -1.91
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6