2-{4-methyl-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-2-yl}phenol

• ChemBase编号: 611700
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc(N2CCN(CC3OCCC3)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C20H26N4O2/c1-15-13-19(22-20(21-15)17-6-2-3-7-18(17)25)24-10-8-23(9-11-24)14-16-5-4-12-26-16/h2-3,6-7,13,16,25H,4-5,8-12,14H2,1H3
• InChIKey: FKJHOOUIIHOQFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methyl-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-2-yl}phenol
• IUPAC传统名: 2-{4-methyl-6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyrimidin-2-yl}phenol
• 别名: 2-{4-methyl-6-[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]pyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.1493406
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9985628
• LogD (pH = 7.4): 2.5225008
• Log P: 2.3998253
• 摩尔折射率: 113.7527 cm^3
• 极化性: 39.654823 Å^3
• 极化表面积: 61.72 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: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -1.18
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4