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

• ChemBase编号: 628849
• 分子式: C14H13N5O2
• 平均质量: 283.28532
• 单一同位素质量: 283.10692468
• SMILES: n1c(noc1c1cnc(NCc2nocc2)cc1)C1CC1
• Canonical SMILES: o1ccc(n1)CNc1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C14H13N5O2/c1-2-9(1)13-17-14(21-19-13)10-3-4-12(15-7-10)16-8-11-5-6-20-18-11/h3-7,9H,1-2,8H2,(H,15,16)
• InChIKey: WKVUHSIDKGYDSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.194902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2597098
• LogD (pH = 7.4): 2.367975
• Log P: 2.3695557
• 摩尔折射率: 87.6821 cm^3
• 极化性: 28.137907 Å^3
• 极化表面积: 89.87 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: 0.89
• LOG S: -3.95
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5