5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(thiolan-3-yl)pyridin-2-amine

• ChemBase编号: 563044
• 分子式: C14H16N4OS
• 平均质量: 288.36804
• 单一同位素质量: 288.10448215
• SMILES: n1c(noc1c1cnc(NC2CCSC2)cc1)C1CC1
• Canonical SMILES: C1SCC(C1)Nc1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C14H16N4OS/c1-2-9(1)13-17-14(19-18-13)10-3-4-12(15-7-10)16-11-5-6-20-8-11/h3-4,7,9,11H,1-2,5-6,8H2,(H,15,16)
• InChIKey: JPKKJBSXQYHWGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(thiolan-3-yl)pyridin-2-amine
• IUPAC传统名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(thiolan-3-yl)pyridin-2-amine
• 别名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(tetrahydro-3-thienyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.722963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4980013
• LogD (pH = 7.4): 2.6109962
• Log P: 2.6126559
• 摩尔折射率: 91.8914 cm^3
• 极化性: 30.379759 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -4.71
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 4