methyl[(1S)-2-methyl-1-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propyl]amine

• ChemBase编号: 667712
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: n1c(noc1[C@@H](NC)C(C)C)c1nnc(cc1)C
• Canonical SMILES: CN[C@H](c1onc(n1)c1ccc(nn1)C)C(C)C
• InChI: InChI=1S/C12H17N5O/c1-7(2)10(13-4)12-14-11(17-18-12)9-6-5-8(3)15-16-9/h5-7,10,13H,1-4H3/t10-/m0/s1
• InChIKey: KCFBOCQAJBJSPL-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1S)-2-methyl-1-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propyl]amine
• IUPAC传统名: methyl[(1S)-2-methyl-1-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]propyl]amine
• 别名: (1S)-N,2-dimethyl-1-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8334577
• LogD (pH = 7.4): 0.8930542
• Log P: 1.4564466
• 摩尔折射率: 80.0756 cm^3
• 极化性: 26.451221 Å^3
• 极化表面积: 76.73 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: 1.41
• LOG S: -1.2
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4