1-[(3,5-dimethylphenyl)methyl]-4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazin-2-one

• ChemBase编号: 545871
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12c(N3CC(=O)N(Cc4cc(cc(c4)C)C)CC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C20H23N5O2/c1-4-16-23-18-19(21-12-22-20(18)27-16)25-6-5-24(17(26)11-25)10-15-8-13(2)7-14(3)9-15/h7-9,12H,4-6,10-11H2,1-3H3
• InChIKey: WWSKNTIJGXFRAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.4615
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9879258
• LogD (pH = 7.4): 2.9881005
• Log P: 2.988103
• 摩尔折射率: 103.5759 cm^3
• 极化性: 38.94199 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.15
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4