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

• ChemBase编号: 389786
• 分子式: C13H19N5O
• 平均质量: 261.32286
• 单一同位素质量: 261.15896025
• SMILES: c1(nnc(o1)CC)CN(Cc1c(nccc1)N)CC
• Canonical SMILES: CCN(Cc1cccnc1N)Cc1nnc(o1)CC
• InChI: InChI=1S/C13H19N5O/c1-3-11-16-17-12(19-11)9-18(4-2)8-10-6-5-7-15-13(10)14/h5-7H,3-4,8-9H2,1-2H3,(H2,14,15)
• InChIKey: WKPPOPJVFDRAEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43591812
• LogD (pH = 7.4): 0.3973314
• Log P: 0.42198956
• 摩尔折射率: 76.1391 cm^3
• 极化性: 27.773676 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -1.21
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6