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

• ChemBase编号: 404606
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: C(=O)(c1cc(NC(=O)c2ncccc2)cc(c1)CNC(Cc1ccc(cc1)OC)C)N(C)C
• Canonical SMILES: COc1ccc(cc1)CC(NCc1cc(NC(=O)c2ccccn2)cc(c1)C(=O)N(C)C)C
• InChI: InChI=1S/C26H30N4O3/c1-18(13-19-8-10-23(33-4)11-9-19)28-17-20-14-21(26(32)30(2)3)16-22(15-20)29-25(31)24-7-5-6-12-27-24/h5-12,14-16,18,28H,13,17H2,1-4H3,(H,29,31)
• InChIKey: VKFBGTYCQFIXGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.839758
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.31603408
• LogD (pH = 7.4): 1.775499
• Log P: 3.361688
• 摩尔折射率: 131.432 cm^3
• 极化性: 49.480377 Å^3
• 极化表面积: 83.56 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: 5
• 质子供体: 2
• Log P: 2.54
• LOG S: -4.5
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8