N,N-dimethyl-5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 606935
• 分子式: C13H18N4O
• 平均质量: 246.30822
• 单一同位素质量: 246.14806122
• SMILES: n1c(onc1CC(C)C)c1cnc(N(C)C)cc1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)N(C)C)C
• InChI: InChI=1S/C13H18N4O/c1-9(2)7-11-15-13(18-16-11)10-5-6-12(14-8-10)17(3)4/h5-6,8-9H,7H2,1-4H3
• InChIKey: RLEAXSDLQOWBGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2317219
• LogD (pH = 7.4): 3.3277512
• Log P: 3.3291314
• 摩尔折射率: 82.7618 cm^3
• 极化性: 26.925625 Å^3
• 极化表面积: 55.05 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: 0
• Log P: 2.68
• LOG S: -3.51
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 2