2-ethyl-4-[(4-methyl-3-phenylpiperazin-1-yl)methyl]pyrimidine

• ChemBase编号: 832772
• 分子式: C18H24N4
• 平均质量: 296.40996
• 单一同位素质量: 296.20009679
• SMILES: N1(C(CN(Cc2nc(ncc2)CC)CC1)c1ccccc1)C
• Canonical SMILES: CCc1nccc(n1)CN1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C18H24N4/c1-3-18-19-10-9-16(20-18)13-22-12-11-21(2)17(14-22)15-7-5-4-6-8-15/h4-10,17H,3,11-14H2,1-2H3
• InChIKey: OBKXHQJKOIZEBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-[(4-methyl-3-phenylpiperazin-1-yl)methyl]pyrimidine
• IUPAC传统名: 2-ethyl-4-[(4-methyl-3-phenylpiperazin-1-yl)methyl]pyrimidine
• 别名: 2-ethyl-4-[(4-methyl-3-phenylpiperazin-1-yl)methyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.47242635
• LogD (pH = 7.4): 2.2414522
• Log P: 2.908677
• 摩尔折射率: 90.327 cm^3
• 极化性: 35.13721 Å^3
• 极化表面积: 32.26 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: 0.78
• LOG S: -1.02
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4