2,5-dimethyl-3-{4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl}pyrazine

• ChemBase编号: 410645
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(N2CCN(Cc3noc(c3)C)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1onc(c1)CN1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C15H21N5O/c1-11-9-16-13(3)15(17-11)20-6-4-19(5-7-20)10-14-8-12(2)21-18-14/h8-9H,4-7,10H2,1-3H3
• InChIKey: RFCZXMVQJDBJGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl}pyrazine
• IUPAC传统名: 2,5-dimethyl-3-{4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl}pyrazine
• 别名: 2,5-dimethyl-3-{4-[(5-methyl-3-isoxazolyl)methyl]-1-piperazinyl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.18034256
• LogD (pH = 7.4): 0.7070235
• Log P: 0.720314
• 摩尔折射率: 82.4015 cm^3
• 极化性: 30.559858 Å^3
• 极化表面积: 58.29 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: 0.85
• LOG S: -2.24
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3