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

• ChemBase编号: 835136
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: c1(c(c(=O)cc(n1Cc1ncccc1)C)C(=O)NCCN1CCOCC1)CCc1ccccc1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C)NCCN1CCOCC1
• InChI: InChI=1S/C27H32N4O3/c1-21-19-25(32)26(27(33)29-13-14-30-15-17-34-18-16-30)24(11-10-22-7-3-2-4-8-22)31(21)20-23-9-5-6-12-28-23/h2-9,12,19H,10-11,13-18,20H2,1H3,(H,29,33)
• InChIKey: GPJDQLCIQDOBEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2324915
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.231866
• LogD (pH = 7.4): 2.5484757
• Log P: 2.5542333
• 摩尔折射率: 135.5896 cm^3
• 极化性: 51.106197 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 1.45
• LOG S: -4.0
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9