N-{imidazo[1,2-a]pyridin-2-ylmethyl}-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 468984
• 分子式: C29H27N5O2
• 平均质量: 477.55698
• 单一同位素质量: 477.21647513
• SMILES: c1(c(c(=O)cc(n1Cc1ncccc1)C)C(=O)NCc1nc2n(c1)cccc2)CCc1ccccc1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1CCc1ccccc1)Cc1ccccn1)C)NCc1cn2c(n1)cccc2
• InChI: InChI=1S/C29H27N5O2/c1-21-17-26(35)28(29(36)31-18-24-19-33-16-8-6-12-27(33)32-24)25(14-13-22-9-3-2-4-10-22)34(21)20-23-11-5-7-15-30-23/h2-12,15-17,19H,13-14,18,20H2,1H3,(H,31,36)
• InChIKey: XHGAKXIEYUFHSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-6-methyl-4-oxo-2-(2-phenylethyl)-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-(imidazo[1,2-a]pyridin-2-ylmethyl)-6-methyl-4-oxo-2-(2-phenylethyl)-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.45795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.793246
• LogD (pH = 7.4): 3.3320186
• Log P: 3.3463378
• 摩尔折射率: 142.4648 cm^3
• 极化性: 52.960533 Å^3
• 极化表面积: 79.6 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: 1
• Log P: 2.07
• LOG S: -7.06
• 极化表面积: 81.29 Å^2
• 可自由旋转的化学键: 8