N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 445731
• 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)NCCNc1c(cncc1)C)Cc1cnccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1cccnc1)NCCNc1ccncc1C
• InChI: InChI=1S/C19H23N5O2/c1-14-10-21-6-4-17(14)22-7-8-23-19(26)16-9-18(25)24(13-16)12-15-3-2-5-20-11-15/h2-6,10-11,16H,7-9,12-13H2,1H3,(H,21,22)(H,23,26)
• InChIKey: TXTRJHDLESBPKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.235196
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5403566
• LogD (pH = 7.4): -1.4167143
• Log P: -0.48349917
• 摩尔折射率: 99.5822 cm^3
• 极化性: 37.45556 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: -0.29
• LOG S: -1.54
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7