1-(6-chloro-2-methylpyridin-3-yl)-3-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea

• ChemBase编号: 337244
• 分子式: C12H14ClN5O2
• 平均质量: 295.72486
• 单一同位素质量: 295.08360239
• SMILES: C(=O)(Nc1c(nc(cc1)Cl)C)N(Cc1nnc(o1)C)C
• Canonical SMILES: O=C(N(Cc1nnc(o1)C)C)Nc1ccc(nc1C)Cl
• InChI: InChI=1S/C12H14ClN5O2/c1-7-9(4-5-10(13)14-7)15-12(19)18(3)6-11-17-16-8(2)20-11/h4-5H,6H2,1-3H3,(H,15,19)
• InChIKey: ZEJHDHWMADPYMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-chloro-2-methylpyridin-3-yl)-3-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea
• IUPAC传统名: 1-(6-chloro-2-methylpyridin-3-yl)-3-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea
• 别名: N'-(6-chloro-2-methylpyridin-3-yl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.273694
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.03519152
• LogD (pH = 7.4): -0.035179343
• Log P: -0.0351736
• 摩尔折射率: 76.9977 cm^3
• 极化性: 27.590256 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.34
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3