4,5-dimethyl-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]pyrimidine

• ChemBase编号: 848062
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c1(c(c(ncn1)C)C)N1CCN(CC2COCC2)CC1
• Canonical SMILES: Cc1c(C)ncnc1N1CCN(CC1)CC1CCOC1
• InChI: InChI=1S/C15H24N4O/c1-12-13(2)16-11-17-15(12)19-6-4-18(5-7-19)9-14-3-8-20-10-14/h11,14H,3-10H2,1-2H3
• InChIKey: PKBCVJNFRQQRLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-[4-(oxolan-3-ylmethyl)piperazin-1-yl]pyrimidine
• 别名: 4,5-dimethyl-6-[4-(tetrahydrofuran-3-ylmethyl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6294494
• LogD (pH = 7.4): 0.3956203
• Log P: 1.2629229
• 摩尔折射率: 81.7409 cm^3
• 极化性: 30.53834 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -1.04
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3