5-{[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl}-2-propylpyrimidine

• ChemBase编号: 532412
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: N1(CC(N(Cc2cnc(nc2)CCC)CC1)C)c1ccc(cc1)C
• Canonical SMILES: CCCc1ncc(cn1)CN1CCN(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C20H28N4/c1-4-5-20-21-12-18(13-22-20)15-23-10-11-24(14-17(23)3)19-8-6-16(2)7-9-19/h6-9,12-13,17H,4-5,10-11,14-15H2,1-3H3
• InChIKey: NKICFKRPFVDQAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl}-2-propylpyrimidine
• IUPAC传统名: 5-{[2-methyl-4-(4-methylphenyl)piperazin-1-yl]methyl}-2-propylpyrimidine
• 别名: 5-{[2-methyl-4-(4-methylphenyl)-1-piperazinyl]methyl}-2-propylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5131643
• LogD (pH = 7.4): 4.0467553
• Log P: 4.28982
• 摩尔折射率: 101.1259 cm^3
• 极化性: 38.353634 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.16
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5