N-[3-(dimethylcarbamoyl)-5-{[({4-[methyl(phenyl)amino]phenyl}methyl)amino]methyl}phenyl]pyridine-2-carboxamide

• ChemBase编号: 680189
• 分子式: C30H31N5O2
• 平均质量: 493.59944
• 单一同位素质量: 493.24777526
• SMILES: C(=O)(c1cc(NC(=O)c2ncccc2)cc(c1)CNCc1ccc(N(c2ccccc2)C)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1cc(CNCc2ccc(cc2)N(c2ccccc2)C)cc(c1)NC(=O)c1ccccn1)C
• InChI: InChI=1S/C30H31N5O2/c1-34(2)30(37)24-17-23(18-25(19-24)33-29(36)28-11-7-8-16-32-28)21-31-20-22-12-14-27(15-13-22)35(3)26-9-5-4-6-10-26/h4-19,31H,20-21H2,1-3H3,(H,33,36)
• InChIKey: LHDUOJPNCJGVCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylcarbamoyl)-5-{[({4-[methyl(phenyl)amino]phenyl}methyl)amino]methyl}phenyl]pyridine-2-carboxamide
• IUPAC传统名: N-[3-(dimethylcarbamoyl)-5-{[({4-[methyl(phenyl)amino]phenyl}methyl)amino]methyl}phenyl]pyridine-2-carboxamide
• 别名: N-{3-[(dimethylamino)carbonyl]-5-[({4-[methyl(phenyl)amino]benzyl}amino)methyl]phenyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.838966
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.880617
• LogD (pH = 7.4): 3.6089306
• Log P: 4.4777246
• 摩尔折射率: 149.1779 cm^3
• 极化性: 55.941578 Å^3
• 极化表面积: 77.57 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: 3.31
• LOG S: -7.02
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 9