N4,N4-diethyl-N2-[(5-methylpyrazin-2-yl)methyl]morpholine-2,4-dicarboxamide

• ChemBase编号: 792720
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: C(=O)(N1CC(C(=O)NCc2ncc(nc2)C)OCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)N1CCOC(C1)C(=O)NCc1cnc(cn1)C)CC
• InChI: InChI=1S/C16H25N5O3/c1-4-20(5-2)16(23)21-6-7-24-14(11-21)15(22)19-10-13-9-17-12(3)8-18-13/h8-9,14H,4-7,10-11H2,1-3H3,(H,19,22)
• InChIKey: SAMXETUBFNKGBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4-diethyl-N2-[(5-methylpyrazin-2-yl)methyl]morpholine-2,4-dicarboxamide
• IUPAC传统名: N4,N4-diethyl-N2-[(5-methylpyrazin-2-yl)methyl]morpholine-2,4-dicarboxamide
• 别名: N~4~,N~4~-diethyl-N~2~-[(5-methyl-2-pyrazinyl)methyl]-2,4-morpholinedicarboxamide

理论计算性质

JChem

• 极化性: 34.13602 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.931623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.365386
• LogD (pH = 7.4): -1.3653721
• Log P: -1.3653708
• 摩尔折射率: 88.218 cm^3

Provided by Chembridge

• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.5