4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-2-(propan-2-yl)pyrimidine

• ChemBase编号: 865004
• 分子式: C14H14N6O
• 平均质量: 282.30056
• 单一同位素质量: 282.1229091
• SMILES: n1c(noc1c1nc(ncc1)C(C)C)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C14H14N6O/c1-8(2)12-15-7-6-11(16-12)14-17-13(20-21-14)10-5-4-9(3)18-19-10/h4-8H,1-3H3
• InChIKey: XESKWPAFJHENRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidine
• 别名: 3-[5-(2-isopropyl-4-pyrimidinyl)-1,2,4-oxadiazol-3-yl]-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5779688
• LogD (pH = 7.4): 2.577987
• Log P: 2.5779872
• 摩尔折射率: 99.2308 cm^3
• 极化性: 29.677385 Å^3
• 极化表面积: 90.48 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: 7
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.22
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 3