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

• ChemBase编号: 670012
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1(Cc2c(nc(nc2)CC)C1)C(=O)COCC1OCCCC1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)COCC1CCCCO1
• InChI: InChI=1S/C16H23N3O3/c1-2-15-17-7-12-8-19(9-14(12)18-15)16(20)11-21-10-13-5-3-4-6-22-13/h7,13H,2-6,8-11H2,1H3
• InChIKey: GIVCKXCDXQOSJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.715298
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.87275684
• LogD (pH = 7.4): 0.8728351
• Log P: 0.8728361
• 摩尔折射率: 82.129 cm^3
• 极化性: 31.72329 Å^3
• 极化表面积: 64.55 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: 0.07
• LOG S: -2.8
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5