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

• ChemBase编号: 534553
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CC(=O)N(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C19H21N5O2/c1-11-7-12(2)9-15(8-11)24-6-5-23(10-16(24)25)18-17-13(3)22-26-19(17)21-14(4)20-18/h7-9H,5-6,10H2,1-4H3
• InChIKey: HYAACOYDOJNRDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-(3,5-dimethylphenyl)piperazin-2-one
• IUPAC传统名: 4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-(3,5-dimethylphenyl)piperazin-2-one
• 别名: 4-(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)-1-(3,5-dimethylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.342693
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1776462
• LogD (pH = 7.4): 3.1777382
• Log P: 3.1777394
• 摩尔折射率: 99.9938 cm^3
• 极化性: 37.01884 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.51
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2