6-{[methyl(2-phenylethyl)amino]methyl}-2-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 444947
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(c(n(nc1C)C)C)CNC(=O)c1c(=O)[nH]c(cc1)CN(CCc1ccccc1)C
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1c(C)nn(c1C)C)CCc1ccccc1
• InChI: InChI=1S/C23H29N5O2/c1-16-21(17(2)28(4)26-16)14-24-22(29)20-11-10-19(25-23(20)30)15-27(3)13-12-18-8-6-5-7-9-18/h5-11H,12-15H2,1-4H3,(H,24,29)(H,25,30)
• InChIKey: CXIYNHBBQFCCJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[methyl(2-phenylethyl)amino]methyl}-2-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[methyl(2-phenylethyl)amino]methyl}-2-oxo-N-[(trimethylpyrazol-4-yl)methyl]-1H-pyridine-3-carboxamide
• 别名: 6-{[methyl(2-phenylethyl)amino]methyl}-2-oxo-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.186016
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4084357
• LogD (pH = 7.4): 0.35761222
• Log P: 1.2556912
• 摩尔折射率: 132.5529 cm^3
• 极化性: 44.92441 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -5.37
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 8