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

• ChemBase编号: 759263
• 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)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C19H23N5O2/c1-13-9-14(2)23-17(22-13)5-8-21-19(26)16-10-18(25)24(12-16)11-15-3-6-20-7-4-15/h3-4,6-7,9,16H,5,8,10-12H2,1-2H3,(H,21,26)
• InChIKey: XRGQIZYHEWLTPH-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-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.074131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23543511
• LogD (pH = 7.4): -0.12581512
• Log P: -0.12417427
• 摩尔折射率: 97.0851 cm^3
• 极化性: 37.19503 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