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

• ChemBase编号: 751508
• 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)Cc1ncccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccccn1)NCCNc1ccncc1C
• InChI: InChI=1S/C19H23N5O2/c1-14-11-20-7-5-17(14)22-8-9-23-19(26)15-10-18(25)24(12-15)13-16-4-2-3-6-21-16/h2-7,11,15H,8-10,12-13H2,1H3,(H,20,22)(H,23,26)
• InChIKey: ZXJKAUBMQCEGMZ-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-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-{2-[(3-methyl-4-pyridinyl)amino]ethyl}-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.2412
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4042968
• LogD (pH = 7.4): -1.3344604
• Log P: -0.40202728
• 摩尔折射率: 99.06 cm^3
• 极化性: 37.456394 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