6-[(2-ethylmorpholin-4-yl)methyl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 494929
• 分子式: C20H25N5O3S
• 平均质量: 415.5092
• 单一同位素质量: 415.16781069
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN1CC(OCC1)CC)cc(s2)C
• Canonical SMILES: CCC1OCCN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NCc1cn2c(n1)sc(c2)C
• InChI: InChI=1S/C20H25N5O3S/c1-3-16-12-24(6-7-28-16)10-14-4-5-17(19(27)22-14)18(26)21-8-15-11-25-9-13(2)29-20(25)23-15/h4-5,9,11,16H,3,6-8,10,12H2,1-2H3,(H,21,26)(H,22,27)
• InChIKey: GHATZIBGGWZBRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-ethylmorpholin-4-yl)methyl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-[(2-ethylmorpholin-4-yl)methyl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-[(2-ethylmorpholin-4-yl)methyl]-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.166128
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.04034044
• LogD (pH = 7.4): 0.8469658
• Log P: 0.8771554
• 摩尔折射率: 124.5465 cm^3
• 极化性: 42.260498 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.12
• LOG S: -3.19
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 6