2-(furan-2-yl)-5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)pyrimidine

• ChemBase编号: 718618
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(ncc(CN2CCN(Cc3cc(ccc3)C)CC2)cn1)c1occc1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C21H24N4O/c1-17-4-2-5-18(12-17)15-24-7-9-25(10-8-24)16-19-13-22-21(23-14-19)20-6-3-11-26-20/h2-6,11-14H,7-10,15-16H2,1H3
• InChIKey: SXOFEAARWGPDHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-(furan-2-yl)-5-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)pyrimidine
• 别名: 2-(2-furyl)-5-{[4-(3-methylbenzyl)-1-piperazinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9308271
• LogD (pH = 7.4): 2.7099822
• Log P: 3.438629
• 摩尔折射率: 114.7709 cm^3
• 极化性: 40.44565 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.27
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5