N,N,2-trimethyl-3-({[3-(pyridin-4-yl)propyl]carbamoyl}amino)benzamide

• ChemBase编号: 374440
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(c1c(c(NC(=O)NCCCc2ccncc2)ccc1)C)N(C)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)N(C)C)NCCCc1ccncc1
• InChI: InChI=1S/C19H24N4O2/c1-14-16(18(24)23(2)3)7-4-8-17(14)22-19(25)21-11-5-6-15-9-12-20-13-10-15/h4,7-10,12-13H,5-6,11H2,1-3H3,(H2,21,22,25)
• InChIKey: DBPKWKNKPWALNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,2-trimethyl-3-({[3-(pyridin-4-yl)propyl]carbamoyl}amino)benzamide
• IUPAC传统名: N,N,2-trimethyl-3-({[3-(pyridin-4-yl)propyl]carbamoyl}amino)benzamide
• 别名: N,N,2-trimethyl-3-({[(3-pyridin-4-ylpropyl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 13.437605
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0358307
• LogD (pH = 7.4): 2.1507874
• Log P: 2.1525311
• 摩尔折射率: 100.2191 cm^3
• 极化性: 37.000736 Å^3
• 极化表面积: 74.33 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: 1.27
• LOG S: -1.47
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6