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

• ChemBase编号: 844803
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(Cc2c(nc(nc2)c2ccccc2)C1)C(=O)COCC1OCCC1
• Canonical SMILES: O=C(N1Cc2c(C1)cnc(n2)c1ccccc1)COCC1CCCO1
• InChI: InChI=1S/C19H21N3O3/c23-18(13-24-12-16-7-4-8-25-16)22-10-15-9-20-19(21-17(15)11-22)14-5-2-1-3-6-14/h1-3,5-6,9,16H,4,7-8,10-13H2
• InChIKey: MBDCOAFIVSTFHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 36.517994 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
• Acid pKa: 19.715298
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6469493
• LogD (pH = 7.4): 1.6469663
• Log P: 1.6469666
• 摩尔折射率: 103.6878 cm^3

Provided by Chembridge

• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.82