4-{4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl}-6-methoxypyrimidine

• ChemBase编号: 782230
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(N2CCN(Cc3c(ccc(c3)OC)OC)CC2)cc(ncn1)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCN(CC1)c1ncnc(c1)OC)OC
• InChI: InChI=1S/C18H24N4O3/c1-23-15-4-5-16(24-2)14(10-15)12-21-6-8-22(9-7-21)17-11-18(25-3)20-13-19-17/h4-5,10-11,13H,6-9,12H2,1-3H3
• InChIKey: MUWWETZAJVWZBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl}-6-methoxypyrimidine
• IUPAC传统名: 4-{4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl}-6-methoxypyrimidine
• 别名: 4-[4-(2,5-dimethoxybenzyl)piperazin-1-yl]-6-methoxypyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.2357805
• LogD (pH = 7.4): 2.372403
• Log P: 2.4452732
• 摩尔折射率: 97.8302 cm^3
• 极化性: 36.833443 Å^3
• 极化表面积: 59.95 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: 6
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.89
• 极化表面积: 59.95 Å^2
• 可自由旋转的化学键: 6