6-{[(cyclopentylmethyl)(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: 697610
• 分子式: C21H27N5O2S
• 平均质量: 413.53638
• 单一同位素质量: 413.18854613
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN(CC1CCCC1)C)cc(s2)C
• Canonical SMILES: CN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1cn2c(n1)sc(c2)C)CC1CCCC1
• InChI: InChI=1S/C21H27N5O2S/c1-14-10-26-13-17(24-21(26)29-14)9-22-19(27)18-8-7-16(23-20(18)28)12-25(2)11-15-5-3-4-6-15/h7-8,10,13,15H,3-6,9,11-12H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: DHDNWEJZGAMFLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(cyclopentylmethyl)(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-{[(cyclopentylmethyl)(methyl)amino]methyl}-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[(cyclopentylmethyl)(methyl)amino]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: 10.202113
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2095885
• LogD (pH = 7.4): 0.5225564
• Log P: 1.6189103
• 摩尔折射率: 127.6732 cm^3
• 极化性: 43.375744 Å^3
• 极化表面积: 78.74 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: 2
• Log P: 2.44
• LOG S: -4.3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 7