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

• ChemBase编号: 645183
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: n1c(noc1c1cnc(NCc2noc(c2)C)cc1)C1CC1
• Canonical SMILES: Cc1onc(c1)CNc1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C15H15N5O2/c1-9-6-12(19-21-9)8-17-13-5-4-11(7-16-13)15-18-14(20-22-15)10-2-3-10/h4-7,10H,2-3,8H2,1H3,(H,16,17)
• InChIKey: XHEMVOMFNPPYJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.194284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.416234
• LogD (pH = 7.4): 2.5245001
• Log P: 2.5260806
• 摩尔折射率: 92.8318 cm^3
• 极化性: 29.89513 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: 1.16
• LOG S: -4.59
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 5