N-{4-[({[2-(dimethylamino)pyridin-3-yl]methyl}amino)methyl]phenyl}acetamide

• ChemBase编号: 463319
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(c(CNCc2ccc(NC(=O)C)cc2)cccn1)N(C)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CNCc1cccnc1N(C)C
• InChI: InChI=1S/C17H22N4O/c1-13(22)20-16-8-6-14(7-9-16)11-18-12-15-5-4-10-19-17(15)21(2)3/h4-10,18H,11-12H2,1-3H3,(H,20,22)
• InChIKey: WKHDQADONPIDEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[({[2-(dimethylamino)pyridin-3-yl]methyl}amino)methyl]phenyl}acetamide
• IUPAC传统名: N-{4-[({[2-(dimethylamino)pyridin-3-yl]methyl}amino)methyl]phenyl}acetamide
• 别名: N-{4-[({[2-(dimethylamino)-3-pyridinyl]methyl}amino)methyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.355123
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7713397
• LogD (pH = 7.4): 0.9847094
• Log P: 1.978607
• 摩尔折射率: 91.3668 cm^3
• 极化性: 33.93222 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.9
• LOG S: -3.28
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5