2-methyl-3-[(pyridin-2-ylmethyl)amino]-N-[1-(thiophen-3-yl)propan-2-yl]benzamide

• ChemBase编号: 461777
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: C(=O)(c1c(c(NCc2ncccc2)ccc1)C)NC(Cc1cscc1)C
• Canonical SMILES: CC(NC(=O)c1cccc(c1C)NCc1ccccn1)Cc1cscc1
• InChI: InChI=1S/C21H23N3OS/c1-15(12-17-9-11-26-14-17)24-21(25)19-7-5-8-20(16(19)2)23-13-18-6-3-4-10-22-18/h3-11,14-15,23H,12-13H2,1-2H3,(H,24,25)
• InChIKey: DTLAAVZDQWABBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[(pyridin-2-ylmethyl)amino]-N-[1-(thiophen-3-yl)propan-2-yl]benzamide
• IUPAC传统名: 2-methyl-3-[(pyridin-2-ylmethyl)amino]-N-[1-(thiophen-3-yl)propan-2-yl]benzamide
• 别名: 2-methyl-N-[1-methyl-2-(3-thienyl)ethyl]-3-[(pyridin-2-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 15.536362
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8163605
• LogD (pH = 7.4): 3.8319824
• Log P: 3.8321855
• 摩尔折射率: 108.0938 cm^3
• 极化性: 40.364983 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: 2.87
• LOG S: -3.01
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 7