2-(4-methoxyphenyl)-5-{[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 348240
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(ncc(CN2CCN(Cc3sccc3)CC2)cn1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C21H24N4OS/c1-26-19-6-4-18(5-7-19)21-22-13-17(14-23-21)15-24-8-10-25(11-9-24)16-20-3-2-12-27-20/h2-7,12-14H,8-11,15-16H2,1H3
• InChIKey: YGNZYBSSYWRVGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-5-{[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(4-methoxyphenyl)-5-{[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-(4-methoxyphenyl)-5-{[4-(2-thienylmethyl)piperazin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2640887
• LogD (pH = 7.4): 3.0137115
• Log P: 3.5982392
• 摩尔折射率: 120.6919 cm^3
• 极化性: 42.949883 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 2.39
• LOG S: -3.01
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6