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

• ChemBase编号: 540004
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C(=O)(c1c(c(NCc2ncccc2)ccc1)C)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNC(=O)c1cccc(c1C)NCc1ccccn1
• InChI: InChI=1S/C22H24N4O2/c1-3-28-22-17(8-7-13-24-22)14-26-21(27)19-10-6-11-20(16(19)2)25-15-18-9-4-5-12-23-18/h4-13,25H,3,14-15H2,1-2H3,(H,26,27)
• InChIKey: JZAORFKUCZEKNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.286067
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9059944
• LogD (pH = 7.4): 2.9222183
• Log P: 2.922429
• 摩尔折射率: 111.1826 cm^3
• 极化性: 41.495556 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 2.64
• LOG S: -2.9
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 8