2-ethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]benzamide

• ChemBase编号: 857045
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(c(CNC(=O)c2c(CC)cccc2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CCc1ccccc1C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C23H26N4O/c1-3-18-9-4-5-12-21(18)23(28)26-17-19-10-8-15-25-22(19)27(2)16-13-20-11-6-7-14-24-20/h4-12,14-15H,3,13,16-17H2,1-2H3,(H,26,28)
• InChIKey: VKPNAWNJACKQJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.211377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0752885
• LogD (pH = 7.4): 4.0097322
• Log P: 4.0401397
• 摩尔折射率: 113.506 cm^3
• 极化性: 42.590996 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.73
• LOG S: -3.82
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 8