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

• ChemBase编号: 655512
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(Cc2c(nc(nc2)CC(C)C)C1)C(=O)COCC1OCCCC1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)COCC1CCCCO1)C
• InChI: InChI=1S/C18H27N3O3/c1-13(2)7-17-19-8-14-9-21(10-16(14)20-17)18(22)12-23-11-15-5-3-4-6-24-15/h8,13,15H,3-7,9-12H2,1-2H3
• InChIKey: FSXKMBLCVJNFDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(oxan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-(oxan-2-ylmethoxy)ethanone
• 别名: 2-isobutyl-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): 1.6009389
• LogD (pH = 7.4): 1.6010053
• Log P: 1.6010062
• 摩尔折射率: 91.2786 cm^3
• 极化性: 35.393074 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.44
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6