N,N-dimethyl-3-[3-({[2-(pyridin-4-yl)ethyl]carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 395230
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(Nc1cc(CCC(=O)N(C)C)ccc1)NCCc1ccncc1
• Canonical SMILES: O=C(Nc1cccc(c1)CCC(=O)N(C)C)NCCc1ccncc1
• InChI: InChI=1S/C19H24N4O2/c1-23(2)18(24)7-6-16-4-3-5-17(14-16)22-19(25)21-13-10-15-8-11-20-12-9-15/h3-5,8-9,11-12,14H,6-7,10,13H2,1-2H3,(H2,21,22,25)
• InChIKey: PRFIXMPPHWWNDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.528183
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5029802
• LogD (pH = 7.4): 1.6175386
• Log P: 1.6192751
• 摩尔折射率: 99.2293 cm^3
• 极化性: 37.291924 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 1.07
• LOG S: -1.3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7