N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-oxo-2-(pyridin-3-yl)acetamide

• ChemBase编号: 525484
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(c(CNC(=O)C(=O)c2cnccc2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(c1cccnc1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C21H21N5O2/c1-26(13-9-18-8-2-3-11-23-18)20-17(7-5-12-24-20)15-25-21(28)19(27)16-6-4-10-22-14-16/h2-8,10-12,14H,9,13,15H2,1H3,(H,25,28)
• InChIKey: TYCSTUSWPGOCPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-oxo-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-oxo-2-(pyridin-3-yl)acetamide
• 别名: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-2-oxo-2-pyridin-3-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.893712
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.75588465
• LogD (pH = 7.4): 1.6936727
• Log P: 1.7241359
• 摩尔折射率: 106.6484 cm^3
• 极化性: 40.189163 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.6
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 8