5-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-N-propylpyrimidin-2-amine

• ChemBase编号: 324091
• 分子式: C19H27N5
• 平均质量: 325.45118
• 单一同位素质量: 325.22664589
• SMILES: N1(C(CN(Cc2cnc(nc2)NCCC)CC1)c1ccccc1)C
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C19H27N5/c1-3-9-20-19-21-12-16(13-22-19)14-24-11-10-23(2)18(15-24)17-7-5-4-6-8-17/h4-8,12-13,18H,3,9-11,14-15H2,1-2H3,(H,20,21,22)
• InChIKey: VCDBPLYCBCSKPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-N-propylpyrimidin-2-amine
• IUPAC传统名: 5-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-N-propylpyrimidin-2-amine
• 别名: 5-[(4-methyl-3-phenylpiperazin-1-yl)methyl]-N-propylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.871957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.07186526
• LogD (pH = 7.4): 1.845302
• Log P: 2.6533866
• 摩尔折射率: 101.0103 cm^3
• 极化性: 38.185616 Å^3
• 极化表面积: 44.29 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: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -1.92
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6