N-[3-(dimethylcarbamoyl)-5-({[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]amino}methyl)phenyl]pyridine-2-carboxamide

• ChemBase编号: 851716
• 分子式: C26H30N4O4
• 平均质量: 462.5408
• 单一同位素质量: 462.22670546
• SMILES: C(=O)(c1cc(NC(=O)c2ncccc2)cc(c1)CNC(Cc1cc(c(cc1)O)OC)C)N(C)C
• Canonical SMILES: COc1cc(ccc1O)CC(NCc1cc(NC(=O)c2ccccn2)cc(c1)C(=O)N(C)C)C
• InChI: InChI=1S/C26H30N4O4/c1-17(11-18-8-9-23(31)24(14-18)34-4)28-16-19-12-20(26(33)30(2)3)15-21(13-19)29-25(32)22-7-5-6-10-27-22/h5-10,12-15,17,28,31H,11,16H2,1-4H3,(H,29,32)
• InChIKey: BYCBJOPCSHXOSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylcarbamoyl)-5-({[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]amino}methyl)phenyl]pyridine-2-carboxamide
• IUPAC传统名: N-[3-(dimethylcarbamoyl)-5-({[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]amino}methyl)phenyl]pyridine-2-carboxamide
• 别名: N-[3-[(dimethylamino)carbonyl]-5-({[2-(4-hydroxy-3-methoxyphenyl)-1-methylethyl]amino}methyl)phenyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.238575
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.026612766
• LogD (pH = 7.4): 1.5072654
• Log P: 2.8110645
• 摩尔折射率: 133.4129 cm^3
• 极化性: 50.088394 Å^3
• 极化表面积: 103.79 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: 6
• 质子供体: 3
• Log P: 1.8
• LOG S: -4.26
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 8