N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide

• ChemBase编号: 733341
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1ncc(nc1)C)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCc1cnc(cn1)C
• InChI: InChI=1S/C20H24N4O2/c1-13(2)15-4-6-18(7-5-15)24-12-16(8-19(24)25)20(26)23-11-17-10-21-14(3)9-22-17/h4-7,9-10,13,16H,8,11-12H2,1-3H3,(H,23,26)
• InChIKey: BYGBFQMTKLXNTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(4-isopropylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(4-isopropylphenyl)-N-[(5-methyl-2-pyrazinyl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.599766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.84437495
• LogD (pH = 7.4): 0.8443897
• Log P: 0.8443901
• 摩尔折射率: 98.2959 cm^3
• 极化性: 38.065826 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: 1.06
• LOG S: -2.67
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5