2-methyl-4-{4-[1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl}-6-propylpyrimidine

• ChemBase编号: 557003
• 分子式: C21H37N5
• 平均质量: 359.55198
• 单一同位素质量: 359.30489621
• SMILES: c1(nc(nc(c1)CCC)C)N1CCN(C2CCN(CC2)CC(C)C)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCN(CC1)C1CCN(CC1)CC(C)C
• InChI: InChI=1S/C21H37N5/c1-5-6-19-15-21(23-18(4)22-19)26-13-11-25(12-14-26)20-7-9-24(10-8-20)16-17(2)3/h15,17,20H,5-14,16H2,1-4H3
• InChIKey: FJBBKLWRHFEQRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl}-6-propylpyrimidine
• IUPAC传统名: 2-methyl-4-{4-[1-(2-methylpropyl)piperidin-4-yl]piperazin-1-yl}-6-propylpyrimidine
• 别名: 4-[4-(1-isobutylpiperidin-4-yl)piperazin-1-yl]-2-methyl-6-propylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.819767
• LogD (pH = 7.4): 1.0717491
• Log P: 3.7388377
• 摩尔折射率: 111.1536 cm^3
• 极化性: 42.434082 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.34
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6