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

• ChemBase编号: 675883
• 分子式: C17H16N6OS
• 平均质量: 352.41354
• 单一同位素质量: 352.11063016
• SMILES: c12n(cc(n1)CNc1ncc(c3nc(no3)C3CC3)cc1)cc(s2)C
• Canonical SMILES: Cc1cn2c(s1)nc(c2)CNc1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C17H16N6OS/c1-10-8-23-9-13(20-17(23)25-10)7-19-14-5-4-12(6-18-14)16-21-15(22-24-16)11-2-3-11/h4-6,8-9,11H,2-3,7H2,1H3,(H,18,19)
• InChIKey: SJWMQSBMNJZTEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.252777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3546252
• LogD (pH = 7.4): 3.4851642
• Log P: 3.487043
• 摩尔折射率: 118.7508 cm^3
• 极化性: 35.54636 Å^3
• 极化表面积: 81.14 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: 6
• 质子供体: 1
• Log P: 2.47
• LOG S: -5.99
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 5