2-(4-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}piperazin-1-yl)-5-methylpyrimidin-4-amine

• ChemBase编号: 381204
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1c(N2CCN(Cc3cc(c(cc3)OC)CC=C)CC2)ncc(c1N)C
• Canonical SMILES: C=CCc1cc(ccc1OC)CN1CCN(CC1)c1ncc(c(n1)N)C
• InChI: InChI=1S/C20H27N5O/c1-4-5-17-12-16(6-7-18(17)26-3)14-24-8-10-25(11-9-24)20-22-13-15(2)19(21)23-20/h4,6-7,12-13H,1,5,8-11,14H2,2-3H3,(H2,21,22,23)
• InChIKey: AQQGOSGDFQTIKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}piperazin-1-yl)-5-methylpyrimidin-4-amine
• IUPAC传统名: 2-(4-{[4-methoxy-3-(prop-2-en-1-yl)phenyl]methyl}piperazin-1-yl)-5-methylpyrimidin-4-amine
• 别名: 2-[4-(3-allyl-4-methoxybenzyl)piperazin-1-yl]-5-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3307961
• LogD (pH = 7.4): 3.3967326
• Log P: 3.6280105
• 摩尔折射率: 108.5652 cm^3
• 极化性: 39.975323 Å^3
• 极化表面积: 67.51 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: 3.03
• LOG S: -3.36
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 6