2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 858605
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: c1(c(n(c(cc1=O)C)CC1N(CCC1)CC)CC)C(=O)NCc1c(n(nc1C)C)C
• Canonical SMILES: CCN1CCCC1Cn1c(C)cc(=O)c(c1CC)C(=O)NCc1c(C)nn(c1C)C
• InChI: InChI=1S/C23H35N5O2/c1-7-20-22(23(30)24-13-19-16(4)25-26(6)17(19)5)21(29)12-15(3)28(20)14-18-10-9-11-27(18)8-2/h12,18H,7-11,13-14H2,1-6H3,(H,24,30)
• InChIKey: RXEVUJLHMMXYDD-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-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-ethyl-1-[(1-ethylpyrrolidin-2-yl)methyl]-6-methyl-4-oxo-N-[(trimethylpyrazol-4-yl)methyl]pyridine-3-carboxamide
• 别名: 2-ethyl-1-[(1-ethyl-2-pyrrolidinyl)methyl]-6-methyl-4-oxo-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.250828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0476598
• LogD (pH = 7.4): 0.6845323
• Log P: 1.9117256
• 摩尔折射率: 135.1026 cm^3
• 极化性: 45.729233 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -4.2
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 5