2-methoxy-1-(4-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 313367
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: c12c(N3CCN(C(=O)COC)CCC3)ncnc2oc(n1)C
• Canonical SMILES: COCC(=O)N1CCCN(CC1)c1ncnc2c1nc(o2)C
• InChI: InChI=1S/C14H19N5O3/c1-10-17-12-13(15-9-16-14(12)22-10)19-5-3-4-18(6-7-19)11(20)8-21-2/h9H,3-8H2,1-2H3
• InChIKey: VISARKLDXGVLFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-1,4-diazepan-1-yl)ethanone
• 别名: 7-[4-(methoxyacetyl)-1,4-diazepan-1-yl]-2-methyl[1,3]oxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.824701
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.45096865
• LogD (pH = 7.4): -0.45076725
• Log P: -0.45076466
• 摩尔折射率: 80.1629 cm^3
• 极化性: 30.269476 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.94
• LOG S: -2.0
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 3