4-ethyl-6-{4-[4-(4-methoxybutyl)piperazin-1-yl]piperidin-1-yl}-2-methylpyrimidine

• ChemBase编号: 450661
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: c1(nc(nc(c1)CC)C)N1CCC(N2CCN(CC2)CCCCOC)CC1
• Canonical SMILES: COCCCCN1CCN(CC1)C1CCN(CC1)c1cc(CC)nc(n1)C
• InChI: InChI=1S/C21H37N5O/c1-4-19-17-21(23-18(2)22-19)26-10-7-20(8-11-26)25-14-12-24(13-15-25)9-5-6-16-27-3/h17,20H,4-16H2,1-3H3
• InChIKey: FSDAHXCMOMMERI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-{4-[4-(4-methoxybutyl)piperazin-1-yl]piperidin-1-yl}-2-methylpyrimidine
• IUPAC传统名: 4-ethyl-6-{4-[4-(4-methoxybutyl)piperazin-1-yl]piperidin-1-yl}-2-methylpyrimidine
• 别名: 4-ethyl-6-{4-[4-(4-methoxybutyl)piperazin-1-yl]piperidin-1-yl}-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9227297
• LogD (pH = 7.4): 0.97892785
• Log P: 2.524238
• 摩尔折射率: 113.3619 cm^3
• 极化性: 43.11462 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.19
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 8