N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 461166
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: C1(C(=O)NCc2ncc(nc2)C)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C14H18N4O2/c1-3-4-18-9-11(5-13(18)19)14(20)17-8-12-7-15-10(2)6-16-12/h3,6-7,11H,1,4-5,8-9H2,2H3,(H,17,20)
• InChIKey: MYAABMILKLGNGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• 别名: 1-allyl-N-[(5-methyl-2-pyrazinyl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.74194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3273429
• LogD (pH = 7.4): -1.3273281
• Log P: -1.3273276
• 摩尔折射率: 73.4902 cm^3
• 极化性: 28.345522 Å^3
• 极化表面积: 75.19 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: 0.22
• LOG S: -1.5
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5