N-ethyl-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 845088
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(c(c(=O)cc(n1Cc1ncccc1)C)C(=O)NCC)CCc1ccccc1
• Canonical SMILES: CCNC(=O)c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C
• InChI: InChI=1S/C23H25N3O2/c1-3-24-23(28)22-20(13-12-18-9-5-4-6-10-18)26(17(2)15-21(22)27)16-19-11-7-8-14-25-19/h4-11,14-15H,3,12-13,16H2,1-2H3,(H,24,28)
• InChIKey: XTYNKPPUYQDHMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-ethyl-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-ethyl-6-methyl-4-oxo-2-(2-phenylethyl)-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.298895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.093528
• LogD (pH = 7.4): 3.1106737
• Log P: 3.110897
• 摩尔折射率: 113.2446 cm^3
• 极化性: 42.253315 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -5.52
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6