4-{4-[(3-ethenylphenyl)methyl]piperazin-1-yl}pyrimidin-2-amine

• ChemBase编号: 763317
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n1c(N2CCN(Cc3cc(C=C)ccc3)CC2)ccnc1N
• Canonical SMILES: C=Cc1cccc(c1)CN1CCN(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C17H21N5/c1-2-14-4-3-5-15(12-14)13-21-8-10-22(11-9-21)16-6-7-19-17(18)20-16/h2-7,12H,1,8-11,13H2,(H2,18,19,20)
• InChIKey: QIYDNMGQJREEOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-ethenylphenyl)methyl]piperazin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-{4-[(3-ethenylphenyl)methyl]piperazin-1-yl}pyrimidin-2-amine
• 别名: 4-[4-(3-vinylbenzyl)piperazin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.82768
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16874532
• LogD (pH = 7.4): 2.3119483
• Log P: 2.9103916
• 摩尔折射率: 92.4598 cm^3
• 极化性: 33.935528 Å^3
• 极化表面积: 58.28 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: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.32
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 4