N,N-dimethyl-5-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)pyridin-2-amine

• ChemBase编号: 820480
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: n1c(noc1C)CN(Cc1cnc(N(C)C)cc1)C
• Canonical SMILES: CN(Cc1noc(n1)C)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C13H19N5O/c1-10-15-12(16-19-10)9-18(4)8-11-5-6-13(14-7-11)17(2)3/h5-7H,8-9H2,1-4H3
• InChIKey: CGYSJTGHCXJDKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3457142
• LogD (pH = 7.4): 1.7179891
• Log P: 1.7248563
• 摩尔折射率: 76.366 cm^3
• 极化性: 27.772724 Å^3
• 极化表面积: 58.29 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: 5
• 质子供体: 0
• Log P: 1.03
• LOG S: -0.98
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5