N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 751713
• 分子式: C16H17N7OS
• 平均质量: 355.41748
• 单一同位素质量: 355.1215292
• SMILES: c12n(nc(s1)C)cc(n2)CNc1ncc(c2nc(no2)C(C)C)cc1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CNc1ccc(cn1)c1onc(n1)C(C)C
• InChI: InChI=1S/C16H17N7OS/c1-9(2)14-20-15(24-22-14)11-4-5-13(17-6-11)18-7-12-8-23-16(19-12)25-10(3)21-23/h4-6,8-9H,7H2,1-3H3,(H,17,18)
• InChIKey: JJLCZTDLFCKWQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyridin-2-amine
• 别名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 17.249369
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.264209
• LogD (pH = 7.4): 3.3741639
• Log P: 3.3757668
• 摩尔折射率: 128.0341 cm^3
• 极化性: 35.420998 Å^3
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.71
• LOG S: -5.57
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 4