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

• ChemBase编号: 763575
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(c(CNC(=O)Cc2ccccc2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(Cc1ccccc1)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C22H24N4O/c1-26(15-12-20-11-5-6-13-23-20)22-19(10-7-14-24-22)17-25-21(27)16-18-8-3-2-4-9-18/h2-11,13-14H,12,15-17H2,1H3,(H,25,27)
• InChIKey: NPOXNFFSIWOLHO-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-phenylacetamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-phenylacetamide
• 别名: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 15.271774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.097415
• LogD (pH = 7.4): 3.0319035
• Log P: 3.062315
• 摩尔折射率: 107.9152 cm^3
• 极化性: 41.045166 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.36
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8