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

• ChemBase编号: 434953
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: n1c(noc1[C@@H](CC(C)C)N)c1nnc(cc1)C
• Canonical SMILES: CC(C[C@H](c1onc(n1)c1ccc(nn1)C)N)C
• InChI: InChI=1S/C12H17N5O/c1-7(2)6-9(13)12-14-11(17-18-12)10-5-4-8(3)15-16-10/h4-5,7,9H,6,13H2,1-3H3/t9-/m1/s1
• InChIKey: QXOBCPDWGWATPP-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: (1R)-3-methyl-1-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
• IUPAC传统名: (1R)-3-methyl-1-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
• 别名: (1R)-3-methyl-1-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]-1-butanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47038502
• LogD (pH = 7.4): 1.1124353
• Log P: 1.411815
• 摩尔折射率: 79.979 cm^3
• 极化性: 26.451244 Å^3
• 极化表面积: 90.72 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: 1.71
• LOG S: -1.46
• 极化表面积: 90.72 Å^2
• 可自由旋转的化学键: 4