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

• ChemBase编号: 490691
• 分子式: C13H13N5O2
• 平均质量: 271.27462
• 单一同位素质量: 271.10692468
• SMILES: n1c(onc1C)c1cnc(N(Cc2nocc2)C)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N(Cc1nocc1)C
• InChI: InChI=1S/C13H13N5O2/c1-9-15-13(20-16-9)10-3-4-12(14-7-10)18(2)8-11-5-6-19-17-11/h3-7H,8H2,1-2H3
• InChIKey: ZTKPELHJAHXFHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2206552
• LogD (pH = 7.4): 2.2990484
• Log P: 2.30015
• 摩尔折射率: 84.5177 cm^3
• 极化性: 27.021734 Å^3
• 极化表面积: 81.08 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: 6
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.71
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4