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

• ChemBase编号: 640721
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: C(=O)(c1cc(NC(=O)c2ncccc2)cc(c1)CNCc1ccc(cc1)C(C)C)N(C)C
• Canonical SMILES: CC(c1ccc(cc1)CNCc1cc(NC(=O)c2ccccn2)cc(c1)C(=O)N(C)C)C
• InChI: InChI=1S/C26H30N4O2/c1-18(2)21-10-8-19(9-11-21)16-27-17-20-13-22(26(32)30(3)4)15-23(14-20)29-25(31)24-7-5-6-12-28-24/h5-15,18,27H,16-17H2,1-4H3,(H,29,31)
• InChIKey: VDRWRJIFHMPWNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.838957
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4826568
• LogD (pH = 7.4): 3.2130687
• Log P: 4.059132
• 摩尔折射率: 129.9858 cm^3
• 极化性: 48.80882 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.8
• LOG S: -5.95
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7