1-(2-methylpropyl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 660111
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: N1(C(=O)CC(C(=O)NCc2ncc(nc2)C)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCc1cnc(cn1)C)C
• InChI: InChI=1S/C15H22N4O2/c1-10(2)8-19-9-12(4-14(19)20)15(21)18-7-13-6-16-11(3)5-17-13/h5-6,10,12H,4,7-9H2,1-3H3,(H,18,21)
• InChIKey: LWIPLWGTIDVVAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-methylpropyl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-isobutyl-N-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.855868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8142895
• LogD (pH = 7.4): -0.8142746
• Log P: -0.8142743
• 摩尔折射率: 78.0717 cm^3
• 极化性: 30.4262 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: 1.08
• LOG S: -2.24
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5