4,6-dimethyl-2-{4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 732545
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCN(c2nc(cc(n2)C)C)CC1
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCN(CC1)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C17H23N5O2/c1-11(2)15-10-14(20-24-15)16(23)21-5-7-22(8-6-21)17-18-12(3)9-13(4)19-17/h9-11H,5-8H2,1-4H3
• InChIKey: BGBZUNKMPCELFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 2-[4-(5-isopropyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]-4,6-dimethylpyrimidine
• 别名: 2-{4-[(5-isopropyl-3-isoxazolyl)carbonyl]-1-piperazinyl}-4,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7534727
• LogD (pH = 7.4): 1.863344
• Log P: 1.8649462
• 摩尔折射率: 92.487 cm^3
• 极化性: 33.755703 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: 1.2
• LOG S: -2.63
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3