3-{[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]methyl}benzonitrile

• ChemBase编号: 646904
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(nc(cc(n1)OC)OC)N1CCN(Cc2cc(C#N)ccc2)CC1
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCN(CC1)Cc1cccc(c1)C#N
• InChI: InChI=1S/C18H21N5O2/c1-24-16-11-17(25-2)21-18(20-16)23-8-6-22(7-9-23)13-15-5-3-4-14(10-15)12-19/h3-5,10-11H,6-9,13H2,1-2H3
• InChIKey: YLQHYOLNDHGKOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]methyl}benzonitrile
• 别名: 3-{[4-(4,6-dimethoxypyrimidin-2-yl)piperazin-1-yl]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.834879
• LogD (pH = 7.4): 3.0441697
• Log P: 3.1378267
• 摩尔折射率: 97.0346 cm^3
• 极化性: 36.151966 Å^3
• 极化表面积: 74.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.51
• LOG S: -3.08
• 极化表面积: 74.51 Å^2
• 可自由旋转的化学键: 5