N-[(4-methanesulfonylmorpholin-2-yl)methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

• ChemBase编号: 337118
• 分子式: C13H18N4O4S2
• 平均质量: 358.43642
• 单一同位素质量: 358.07694708
• SMILES: c1(n2c(nc1C)scc2)C(=O)NCC1CN(S(=O)(=O)C)CCO1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C13H18N4O4S2/c1-9-11(17-4-6-22-13(17)15-9)12(18)14-7-10-8-16(3-5-21-10)23(2,19)20/h4,6,10H,3,5,7-8H2,1-2H3,(H,14,18)
• InChIKey: LIJNHOJKFAVUCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• IUPAC传统名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
• 别名: 6-methyl-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}imidazo[2,1-b][1,3]thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.74301
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5000784
• LogD (pH = 7.4): -1.4992282
• Log P: -1.4992173
• 摩尔折射率: 96.5925 cm^3
• 极化性: 33.124264 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.72
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 3