N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 461904
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(cc(n1)C)C)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H23N5O2/c1-13-9-14(2)23-17(22-13)6-8-21-19(26)15-10-18(25)24(11-15)12-16-5-3-4-7-20-16/h3-5,7,9,15H,6,8,10-12H2,1-2H3,(H,21,26)
• InChIKey: XTZXRVHFWVAJND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.081763
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.016384035
• LogD (pH = 7.4): 0.03469779
• Log P: 0.034936246
• 摩尔折射率: 96.5629 cm^3
• 极化性: 37.196117 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.65
• LOG S: -1.23
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6