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

• ChemBase编号: 365816
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12c(N3CC(=O)N(c4cc(cc(c4)C)C)CC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C19H21N5O2/c1-4-15-22-17-18(20-11-21-19(17)26-15)23-5-6-24(16(25)10-23)14-8-12(2)7-13(3)9-14/h7-9,11H,4-6,10H2,1-3H3
• InChIKey: XHIFUHBGPQDYMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.340994
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9214113
• LogD (pH = 7.4): 2.9215858
• Log P: 2.9215882
• 摩尔折射率: 98.7409 cm^3
• 极化性: 37.094303 Å^3
• 极化表面积: 75.36 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: 5
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.11
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3