4-methyl-6-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2-propylpyrimidine

• ChemBase编号: 583814
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(nc(nc(c1)C)CCC)N1CCN(C(=O)C2OCCC2)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C17H26N4O2/c1-3-5-15-18-13(2)12-16(19-15)20-7-9-21(10-8-20)17(22)14-6-4-11-23-14/h12,14H,3-11H2,1-2H3
• InChIKey: GGZDDNFHSGQAIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2-propylpyrimidine
• IUPAC传统名: 4-methyl-6-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2-propylpyrimidine
• 别名: 4-methyl-2-propyl-6-[4-(tetrahydrofuran-2-ylcarbonyl)piperazin-1-yl]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.929214
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.84081787
• LogD (pH = 7.4): 2.020322
• Log P: 2.114073
• 摩尔折射率: 89.9692 cm^3
• 极化性: 33.920055 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.71
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4