N-[3-(1H-imidazol-1-yl)propyl]-6-methyl-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 563072
• 分子式: C27H29N5O2
• 平均质量: 455.55146
• 单一同位素质量: 455.23212519
• SMILES: c1(c(c(=O)cc(n1Cc1ncccc1)C)C(=O)NCCCn1cncc1)Cc1c(C)cccc1
• Canonical SMILES: Cc1cc(=O)c(c(n1Cc1ccccn1)Cc1ccccc1C)C(=O)NCCCn1ccnc1
• InChI: InChI=1S/C27H29N5O2/c1-20-8-3-4-9-22(20)17-24-26(27(34)30-12-7-14-31-15-13-28-19-31)25(33)16-21(2)32(24)18-23-10-5-6-11-29-23/h3-6,8-11,13,15-16,19H,7,12,14,17-18H2,1-2H3,(H,30,34)
• InChIKey: HYZOJNXYBUGNLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-1-yl)propyl]-6-methyl-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(imidazol-1-yl)propyl]-6-methyl-2-[(2-methylphenyl)methyl]-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-[3-(1H-imidazol-1-yl)propyl]-6-methyl-2-(2-methylbenzyl)-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.157439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2396235
• LogD (pH = 7.4): 2.7209399
• Log P: 2.7898285
• 摩尔折射率: 135.7421 cm^3
• 极化性: 50.49823 Å^3
• 极化表面积: 80.12 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: 1.38
• LOG S: -6.77
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 9