4-methyl-2-(4-methylpiperazin-1-yl)-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidine

• ChemBase编号: 667400
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1c(c2c(nc(N3CCN(CC3)C)nc2)C)onc1C1COCC1
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)c1onc(n1)C1COCC1
• InChI: InChI=1S/C16H22N6O2/c1-11-13(15-19-14(20-24-15)12-3-8-23-10-12)9-17-16(18-11)22-6-4-21(2)5-7-22/h9,12H,3-8,10H2,1-2H3
• InChIKey: GVVLAVPXCQIQSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(4-methylpiperazin-1-yl)-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidine
• IUPAC传统名: 4-methyl-2-(4-methylpiperazin-1-yl)-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidine
• 别名: 4-methyl-2-(4-methylpiperazin-1-yl)-5-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.36979416
• LogD (pH = 7.4): 1.0824939
• Log P: 1.2708368
• 摩尔折射率: 102.0763 cm^3
• 极化性: 34.125687 Å^3
• 极化表面积: 80.41 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: 1.48
• LOG S: -1.86
• 极化表面积: 80.41 Å^2
• 可自由旋转的化学键: 3