3-{[(5-methylthiophen-2-yl)methyl]amino}-N-[1-(pyridin-3-yl)propan-2-yl]benzamide

• ChemBase编号: 680749
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: C(=O)(NC(Cc1cnccc1)C)c1cc(NCc2sc(cc2)C)ccc1
• Canonical SMILES: CC(NC(=O)c1cccc(c1)NCc1ccc(s1)C)Cc1cccnc1
• InChI: InChI=1S/C21H23N3OS/c1-15(11-17-5-4-10-22-13-17)24-21(25)18-6-3-7-19(12-18)23-14-20-9-8-16(2)26-20/h3-10,12-13,15,23H,11,14H2,1-2H3,(H,24,25)
• InChIKey: MQQJXXIENNPFII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-methylthiophen-2-yl)methyl]amino}-N-[1-(pyridin-3-yl)propan-2-yl]benzamide
• IUPAC传统名: 3-{[(5-methylthiophen-2-yl)methyl]amino}-N-[1-(pyridin-3-yl)propan-2-yl]benzamide
• 别名: N-(1-methyl-2-pyridin-3-ylethyl)-3-{[(5-methyl-2-thienyl)methyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 15.209262
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9241922
• LogD (pH = 7.4): 4.0142817
• Log P: 4.0155926
• 摩尔折射率: 108.4152 cm^3
• 极化性: 40.363007 Å^3
• 极化表面积: 54.02 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: 2
• 质子供体: 2
• Log P: 3.21
• LOG S: -3.3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 7