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

• ChemBase编号: 712442
• 分子式: C20H26N6O2S
• 平均质量: 414.52444
• 单一同位素质量: 414.1837951
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN1C(CN)CCCC1)cc(s2)C
• Canonical SMILES: NCC1CCCCN1Cc1ccc(c(=O)[nH]1)C(=O)NCc1cn2c(n1)sc(c2)C
• InChI: InChI=1S/C20H26N6O2S/c1-13-10-26-12-15(24-20(26)29-13)9-22-18(27)17-6-5-14(23-19(17)28)11-25-7-3-2-4-16(25)8-21/h5-6,10,12,16H,2-4,7-9,11,21H2,1H3,(H,22,27)(H,23,28)
• InChIKey: SZQNAVJFNVCJDW-UHFFFAOYSA-N

名称和登记号

名称

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

• LogD (pH = 5.5): -3.2609198
• LogD (pH = 7.4): -1.7065369
• Log P: -0.014947644
• 摩尔折射率: 126.2912 cm^3
• 极化性: 43.06902 Å^3
• 极化表面积: 104.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.23817
• 质子受体: 5
• 质子供体: 3

Provided by Chembridge

• Log P: 0.72
• LOG S: -2.84
• 极化表面积: 108.52 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3