N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-2-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 751075
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NCCSCc1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)CSCCNC(=O)c1ccc2n(c1)cc(n2)C)C
• InChI: InChI=1S/C19H24N4O2S/c1-14-10-23-11-15(4-7-18(23)21-14)19(24)20-8-9-26-13-17-6-5-16(25-17)12-22(2)3/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,20,24)
• InChIKey: JILQHWPLJAQBHK-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}-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}-2-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.06
• LOG S: -3.67
• 极化表面积: 62.78 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 107.2558 cm^3
• 极化性: 39.982754 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
• Acid pKa: 14.268234
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0456438
• LogD (pH = 7.4): 0.36054897
• Log P: 1.1440374