4-amino-2-(4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-1-yl)pyrimidine-5-carbonitrile

• ChemBase编号: 567998
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c(N2CCN(Cc3c(OCC=C)cccc3)CC2)ncc(c1N)C#N
• Canonical SMILES: C=CCOc1ccccc1CN1CCN(CC1)c1ncc(c(n1)N)C#N
• InChI: InChI=1S/C19H22N6O/c1-2-11-26-17-6-4-3-5-15(17)14-24-7-9-25(10-8-24)19-22-13-16(12-20)18(21)23-19/h2-6,13H,1,7-11,14H2,(H2,21,22,23)
• InChIKey: SDSQLACAZXYEDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-(4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-1-yl)pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-(4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-1-yl)pyrimidine-5-carbonitrile
• 别名: 2-{4-[2-(allyloxy)benzyl]piperazin-1-yl}-4-aminopyrimidine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.592726
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1867759
• LogD (pH = 7.4): 2.4833643
• Log P: 2.6033645
• 摩尔折射率: 104.121 cm^3
• 极化性: 38.204834 Å^3
• 极化表面积: 91.3 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: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.56
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 6