N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-5-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 555036
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)NCCSCc1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNC(=O)c1cn2c(n1)cccc2C)C
• InChI: InChI=1S/C19H24N4O2S/c1-14-5-4-6-18-21-17(12-23(14)18)19(24)20-9-10-26-13-16-8-7-15(25-16)11-22(2)3/h4-8,12H,9-11,13H2,1-3H3,(H,20,24)
• InChIKey: XDMLGVDBJPONEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-5-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}-5-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.672512
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.93971455
• LogD (pH = 7.4): 0.8355971
• Log P: 1.5980788
• 摩尔折射率: 107.442 cm^3
• 极化性: 39.98804 Å^3
• 极化表面积: 62.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.98
• 极化表面积: 62.78 Å^2
• 可自由旋转的化学键: 8