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

• ChemBase编号: 649968
• 分子式: C10H12N4O
• 平均质量: 204.22848
• 单一同位素质量: 204.10111102
• SMILES: n1c(onc1C)c1cnc(N(C)C)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N(C)C
• InChI: InChI=1S/C10H12N4O/c1-7-12-10(15-13-7)8-4-5-9(11-6-8)14(2)3/h4-6H,1-3H3
• InChIKey: XKAXUVGURYQJEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8545414
• LogD (pH = 7.4): 1.9506106
• Log P: 1.9519914
• 摩尔折射率: 68.9853 cm^3
• 极化性: 21.40916 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.31
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 1