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

• ChemBase编号: 661063
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: C(=O)(c1c(c(NCc2cnccc2)ccc1)C)NC(c1cnccc1)CCCC
• Canonical SMILES: CCCCC(c1cccnc1)NC(=O)c1cccc(c1C)NCc1cccnc1
• InChI: InChI=1S/C24H28N4O/c1-3-4-11-23(20-9-7-14-26-17-20)28-24(29)21-10-5-12-22(18(21)2)27-16-19-8-6-13-25-15-19/h5-10,12-15,17,23,27H,3-4,11,16H2,1-2H3,(H,28,29)
• InChIKey: HDTYTWJRKJKGOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(pyridin-3-yl)pentyl]-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC传统名: 2-methyl-N-[1-(pyridin-3-yl)pentyl]-3-[(pyridin-3-ylmethyl)amino]benzamide
• 别名: 2-methyl-3-[(pyridin-3-ylmethyl)amino]-N-(1-pyridin-3-ylpentyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.441308
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.732508
• LogD (pH = 7.4): 3.8736033
• Log P: 3.8755977
• 摩尔折射率: 118.3243 cm^3
• 极化性: 44.51044 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.18
• LOG S: -3.45
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 9