N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propanamide

• ChemBase编号: 831205
• 分子式: C17H18N6O2S
• 平均质量: 370.42882
• 单一同位素质量: 370.12119485
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CCSc1oc(nn1)c1ccncc1
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CCSc1nnc(o1)c1ccncc1
• InChI: InChI=1S/C17H18N6O2S/c24-15(20-14-11-19-13-3-1-2-9-23(13)14)6-10-26-17-22-21-16(25-17)12-4-7-18-8-5-12/h4-5,7-8,11H,1-3,6,9-10H2,(H,20,24)
• InChIKey: JBAKBAQWPSZCBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propanamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-{[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propanamide
• 别名: 3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)thio]-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.81108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42728195
• LogD (pH = 7.4): 1.0782641
• Log P: 1.1089039
• 摩尔折射率: 110.3128 cm^3
• 极化性: 37.55946 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.69
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6