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

• ChemBase编号: 324227
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c(CNC(=O)C(=O)c2ccccc2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(C(=O)c1ccccc1)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C22H22N4O2/c1-26(15-12-19-11-5-6-13-23-19)21-18(10-7-14-24-21)16-25-22(28)20(27)17-8-3-2-4-9-17/h2-11,13-14H,12,15-16H2,1H3,(H,25,28)
• InChIKey: FLQXUPFQIHNJJD-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-phenylacetamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-oxo-2-phenylacetamide
• 别名: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-2-oxo-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.169428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.976965
• LogD (pH = 7.4): 2.9113946
• Log P: 2.9418082
• 摩尔折射率: 108.8053 cm^3
• 极化性: 41.082436 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.52
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8