2-methyl-N-[4-(pyridin-2-yl)butyl]-3-[(pyridin-2-ylmethyl)amino]benzamide

• ChemBase编号: 826825
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(c(c(NCc2ncccc2)ccc1)C)C(=O)NCCCCc1ncccc1
• Canonical SMILES: O=C(c1cccc(c1C)NCc1ccccn1)NCCCCc1ccccn1
• InChI: InChI=1S/C23H26N4O/c1-18-21(12-8-13-22(18)27-17-20-11-4-6-15-25-20)23(28)26-16-7-3-10-19-9-2-5-14-24-19/h2,4-6,8-9,11-15,27H,3,7,10,16-17H2,1H3,(H,26,28)
• InChIKey: HOKMDXKJCXLASE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[4-(pyridin-2-yl)butyl]-3-[(pyridin-2-ylmethyl)amino]benzamide
• IUPAC传统名: 2-methyl-N-[4-(pyridin-2-yl)butyl]-3-[(pyridin-2-ylmethyl)amino]benzamide
• 别名: 2-methyl-N-(4-pyridin-2-ylbutyl)-3-[(pyridin-2-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 15.446561
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8321073
• LogD (pH = 7.4): 3.1738293
• Log P: 3.1805494
• 摩尔折射率: 113.1905 cm^3
• 极化性: 42.59352 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: 2.32
• LOG S: -2.62
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 9