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

• ChemBase编号: 493499
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(c2ccccc2)ccn1)Cc1cnccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1cccnc1)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C23H23N5O2/c29-22-13-19(16-28(22)15-17-5-4-10-24-14-17)23(30)26-12-9-21-25-11-8-20(27-21)18-6-2-1-3-7-18/h1-8,10-11,14,19H,9,12-13,15-16H2,(H,26,30)
• InChIKey: ONWSGTOPBRUBNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.24069
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4455495
• LogD (pH = 7.4): 1.5174199
• Log P: 1.5184375
• 摩尔折射率: 112.6663 cm^3
• 极化性: 44.601814 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -2.42
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 7