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

• ChemBase编号: 413904
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C20H23N5O2/c1-12-7-13(2)9-16(8-12)10-24-5-6-25(11-17(24)26)19-18-14(3)23-27-20(18)22-15(4)21-19/h7-9H,5-6,10-11H2,1-4H3
• InChIKey: KJEAPGHFZKZFSD-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)methyl]piperazin-2-one
• IUPAC传统名: 4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)-2-piperazinone

理论计算性质

JChem

• 摩尔折射率: 104.8288 cm^3
• 极化性: 38.86628 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
• Acid pKa: 18.463459
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.251911
• LogD (pH = 7.4): 3.2520032
• Log P: 3.2520044

Provided by Chembridge

• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.55