3,4-dimethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]benzamide

• ChemBase编号: 577456
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(c(CNC(=O)c2cc(c(cc2)C)C)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ccc(c(c1)C)C)CCc1ccccn1
• InChI: InChI=1S/C23H26N4O/c1-17-9-10-19(15-18(17)2)23(28)26-16-20-7-6-13-25-22(20)27(3)14-11-21-8-4-5-12-24-21/h4-10,12-13,15H,11,14,16H2,1-3H3,(H,26,28)
• InChIKey: CMQXAFKGXYYOKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]benzamide
• IUPAC传统名: 3,4-dimethyl-N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]benzamide
• 别名: 3,4-dimethyl-N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.235808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1441412
• LogD (pH = 7.4): 4.078585
• Log P: 4.1089926
• 摩尔折射率: 113.9462 cm^3
• 极化性: 42.512352 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -3.76
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7