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

• ChemBase编号: 723641
• 分子式: C25H27FN4O2
• 平均质量: 434.5058832
• 单一同位素质量: 434.21180434
• SMILES: C(=O)(c1cc(NC(=O)c2ncccc2)cc(c1)CNC(Cc1c(F)cccc1)C)N(C)C
• Canonical SMILES: CC(Cc1ccccc1F)NCc1cc(cc(c1)C(=O)N(C)C)NC(=O)c1ccccn1
• InChI: InChI=1S/C25H27FN4O2/c1-17(12-19-8-4-5-9-22(19)26)28-16-18-13-20(25(32)30(2)3)15-21(14-18)29-24(31)23-10-6-7-11-27-23/h4-11,13-15,17,28H,12,16H2,1-3H3,(H,29,31)
• InChIKey: HALFDGHQOHGZNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 46.618378 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
• Acid pKa: 11.839396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.70469
• LogD (pH = 7.4): 2.2750213
• Log P: 3.662061
• 摩尔折射率: 125.1852 cm^3

Provided by Chembridge

• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -5.13