2-(cyclopentylmethyl)-6-methyl-4-oxo-1-(pyridin-3-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 854803
• 分子式: C23H26N4O2S
• 平均质量: 422.54314
• 单一同位素质量: 422.17764709
• SMILES: c1(c(n(c(cc1=O)C)Cc1cnccc1)CC1CCCC1)C(=O)NCc1nccs1
• Canonical SMILES: O=C(c1c(=O)cc(n(c1CC1CCCC1)Cc1cccnc1)C)NCc1nccs1
• InChI: InChI=1S/C23H26N4O2S/c1-16-11-20(28)22(23(29)26-14-21-25-9-10-30-21)19(12-17-5-2-3-6-17)27(16)15-18-7-4-8-24-13-18/h4,7-11,13,17H,2-3,5-6,12,14-15H2,1H3,(H,26,29)
• InChIKey: QITKWSCXGQZLAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-6-methyl-4-oxo-1-(pyridin-3-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(cyclopentylmethyl)-6-methyl-4-oxo-1-(pyridin-3-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)pyridine-3-carboxamide
• 别名: 2-(cyclopentylmethyl)-6-methyl-4-oxo-1-(3-pyridinylmethyl)-N-(1,3-thiazol-2-ylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.818864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.699574
• LogD (pH = 7.4): 2.7075715
• Log P: 2.7076762
• 摩尔折射率: 120.0196 cm^3
• 极化性: 44.904133 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -4.53
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 7