N-[(5-methylpyrazin-2-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 751418
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: N1(OCCCC1)CCC(=O)NCc1ncc(nc1)C
• Canonical SMILES: O=C(NCc1cnc(cn1)C)CCN1CCCCO1
• InChI: InChI=1S/C13H20N4O2/c1-11-8-15-12(9-14-11)10-16-13(18)4-6-17-5-2-3-7-19-17/h8-9H,2-7,10H2,1H3,(H,16,18)
• InChIKey: IWOYXUCEGJOXJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.044468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1579548
• LogD (pH = 7.4): -1.1572769
• Log P: -1.1572682
• 摩尔折射率: 70.3523 cm^3
• 极化性: 27.74943 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -1.33
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5