4-(4-benzylpiperazin-1-yl)-2-methyl-5-propylpyrimidine

• ChemBase编号: 542370
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c1(nc(ncc1CCC)C)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C19H26N4/c1-3-7-18-14-20-16(2)21-19(18)23-12-10-22(11-13-23)15-17-8-5-4-6-9-17/h4-6,8-9,14H,3,7,10-13,15H2,1-2H3
• InChIKey: HXHOACWDPGIZHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-benzylpiperazin-1-yl)-2-methyl-5-propylpyrimidine
• IUPAC传统名: 4-(4-benzylpiperazin-1-yl)-2-methyl-5-propylpyrimidine
• 别名: 4-(4-benzylpiperazin-1-yl)-2-methyl-5-propylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.78477
• LogD (pH = 7.4): 3.84162
• Log P: 4.27697
• 摩尔折射率: 96.9947 cm^3
• 极化性: 36.50477 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: 3.66
• LOG S: -3.58
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5