N-[3-(dimethylcarbamoyl)-5-{[(3-phenylpropyl)amino]methyl}phenyl]pyridine-2-carboxamide

• ChemBase编号: 818726
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: C(=O)(c1cc(NC(=O)c2ncccc2)cc(c1)CNCCCc1ccccc1)N(C)C
• Canonical SMILES: CN(C(=O)c1cc(CNCCCc2ccccc2)cc(c1)NC(=O)c1ccccn1)C
• InChI: InChI=1S/C25H28N4O2/c1-29(2)25(31)21-15-20(18-26-13-8-11-19-9-4-3-5-10-19)16-22(17-21)28-24(30)23-12-6-7-14-27-23/h3-7,9-10,12,14-17,26H,8,11,13,18H2,1-2H3,(H,28,30)
• InChIKey: JHRWCOYMOYRWOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylcarbamoyl)-5-{[(3-phenylpropyl)amino]methyl}phenyl]pyridine-2-carboxamide
• IUPAC传统名: N-[3-(dimethylcarbamoyl)-5-{[(3-phenylpropyl)amino]methyl}phenyl]pyridine-2-carboxamide
• 别名: N-(3-[(dimethylamino)carbonyl]-5-{[(3-phenylpropyl)amino]methyl}phenyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.8397875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5031219
• LogD (pH = 7.4): 1.9648827
• Log P: 3.5473528
• 摩尔折射率: 125.151 cm^3
• 极化性: 46.970585 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -5.42
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 9