N-[(4-methanesulfonylmorpholin-2-yl)methyl]-5-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 420670
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)NCC1CN(S(=O)(=O)C)CCO1
• Canonical SMILES: O=C(c1cn2c(n1)cccc2C)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H20N4O4S/c1-11-4-3-5-14-17-13(10-19(11)14)15(20)16-8-12-9-18(6-7-23-12)24(2,21)22/h3-5,10,12H,6-9H2,1-2H3,(H,16,20)
• InChIKey: OUKLTCQMZULSLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.647422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0039616
• LogD (pH = 7.4): -0.99894273
• Log P: -0.9988783
• 摩尔折射率: 89.3252 cm^3
• 极化性: 34.328045 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: 0.13
• LOG S: -3.19
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 3