2-{methyl[1-(1,2-oxazol-3-yl)ethyl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase编号: 616035
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: c1(nocc1)C(N(CC(=O)Nc1nccnc1)C)C
• Canonical SMILES: O=C(Nc1cnccn1)CN(C(c1nocc1)C)C
• InChI: InChI=1S/C12H15N5O2/c1-9(10-3-6-19-16-10)17(2)8-12(18)15-11-7-13-4-5-14-11/h3-7,9H,8H2,1-2H3,(H,14,15,18)
• InChIKey: YZFCBVPYNMSOJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[1-(1,2-oxazol-3-yl)ethyl]amino}-N-(pyrazin-2-yl)acetamide
• IUPAC传统名: 2-{methyl[1-(1,2-oxazol-3-yl)ethyl]amino}-N-(pyrazin-2-yl)acetamide
• 别名: 2-[(1-isoxazol-3-ylethyl)(methyl)amino]-N-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.334518
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23913461
• LogD (pH = 7.4): -0.0032424957
• Log P: 8.2199735E-4
• 摩尔折射率: 70.376 cm^3
• 极化性: 26.096207 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.02
• LOG S: -2.4
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5