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

• ChemBase编号: 646006
• 分子式: C21H23N5O3S
• 平均质量: 425.50402
• 单一同位素质量: 425.15216062
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN(C(c1occc1)C)C)cc(s2)C
• Canonical SMILES: CN(C(c1ccco1)C)Cc1ccc(c(=O)[nH]1)C(=O)NCc1cn2c(n1)sc(c2)C
• InChI: InChI=1S/C21H23N5O3S/c1-13-10-26-12-16(24-21(26)30-13)9-22-19(27)17-7-6-15(23-20(17)28)11-25(3)14(2)18-5-4-8-29-18/h4-8,10,12,14H,9,11H2,1-3H3,(H,22,27)(H,23,28)
• InChIKey: BZBWCBBDVCGSEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[1-(furan-2-yl)ethyl](methyl)amino}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-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[[1-(2-furyl)ethyl](methyl)amino]methyl}-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.165996
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.36751556
• LogD (pH = 7.4): 1.1440362
• Log P: 1.3578533
• 摩尔折射率: 127.9515 cm^3
• 极化性: 43.221672 Å^3
• 极化表面积: 91.88 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: 6
• 质子供体: 2
• Log P: 0.7
• LOG S: -4.64
• 极化表面积: 95.64 Å^2
• 可自由旋转的化学键: 7