2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 840824
• 分子式: C26H32N4O2S
• 平均质量: 464.62288
• 单一同位素质量: 464.22459728
• SMILES: c1(c(n(c(cc1=O)C)CC1N(CCC1)CC)CC)C(=O)NCc1nc(cs1)c1ccccc1
• Canonical SMILES: CCN1CCCC1Cn1c(C)cc(=O)c(c1CC)C(=O)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C26H32N4O2S/c1-4-22-25(23(31)14-18(3)30(22)16-20-12-9-13-29(20)5-2)26(32)27-15-24-28-21(17-33-24)19-10-7-6-8-11-19/h6-8,10-11,14,17,20H,4-5,9,12-13,15-16H2,1-3H3,(H,27,32)
• InChIKey: ZJPOYANSUVQOGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: 2-ethyl-1-[(1-ethyl-2-pyrrolidinyl)methyl]-6-methyl-4-oxo-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.347319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9606439
• LogD (pH = 7.4): 2.6908016
• Log P: 3.917969
• 摩尔折射率: 135.7576 cm^3
• 极化性: 52.36432 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 3.13
• LOG S: -5.19
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6