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

• ChemBase编号: 848770
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: n1c(noc1C)CN1CCN(Cc2c(nccc2)N)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)Cc1cccnc1N
• InChI: InChI=1S/C14H20N6O/c1-11-17-13(18-21-11)10-20-7-5-19(6-8-20)9-12-3-2-4-16-14(12)15/h2-4H,5-10H2,1H3,(H2,15,16)
• InChIKey: JUCTXWAQZMJUST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.94962865
• LogD (pH = 7.4): 0.4348164
• Log P: 0.56908095
• 摩尔折射率: 82.6879 cm^3
• 极化性: 30.418238 Å^3
• 极化表面积: 84.31 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: 1
• Log P: -0.65
• LOG S: 0.26
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 4