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

• ChemBase编号: 664005
• 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(n1Cc1ccncc1)C)C(=O)NCCN1CCOCC1)CCc1ccccc1
• Canonical SMILES: Cc1cc(=O)c(c(n1Cc1ccncc1)CCc1ccccc1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C27H32N4O3/c1-21-19-25(32)26(27(33)29-13-14-30-15-17-34-18-16-30)24(8-7-22-5-3-2-4-6-22)31(21)20-23-9-11-28-12-10-23/h2-6,9-12,19H,7-8,13-18,20H2,1H3,(H,29,33)
• InChIKey: WELWTSSAXQTBPC-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-4-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-4-ylmethyl)pyridine-3-carboxamide
• 别名: 6-methyl-N-[2-(4-morpholinyl)ethyl]-4-oxo-2-(2-phenylethyl)-1-(4-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.226309
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1455712
• LogD (pH = 7.4): 2.466939
• Log P: 2.4727614
• 摩尔折射率: 136.1118 cm^3
• 极化性: 51.105076 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: -3.38
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9