N-[(4-methanesulfonylmorpholin-2-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 729187
• 分子式: C13H17N5O4S
• 平均质量: 339.37018
• 单一同位素质量: 339.10012505
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCC1CN(S(=O)(=O)C)CCO1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C13H17N5O4S/c1-23(20,21)18-5-6-22-10(8-18)7-15-12(19)11-9-17-4-2-3-14-13(17)16-11/h2-4,9-10H,5-8H2,1H3,(H,15,19)
• InChIKey: PMMPSMFOGUUOHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.418271
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.150706
• LogD (pH = 7.4): -2.1506944
• Log P: -2.1506941
• 摩尔折射率: 83.0287 cm^3
• 极化性: 31.75408 Å^3
• 极化表面积: 105.9 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: 6
• 质子供体: 1
• Log P: -1.28
• LOG S: -1.89
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 3