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

• ChemBase编号: 757554
• 分子式: C21H28N4S
• 平均质量: 368.53882
• 单一同位素质量: 368.20346792
• SMILES: c1(ncc(CN2CCN(C3CCSCC3)CC2)cn1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C21H28N4S/c1-17-3-2-4-19(13-17)21-22-14-18(15-23-21)16-24-7-9-25(10-8-24)20-5-11-26-12-6-20/h2-4,13-15,20H,5-12,16H2,1H3
• InChIKey: ZTPPPQICVFJPAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methylphenyl)-5-{[4-(thian-4-yl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(3-methylphenyl)-5-{[4-(thian-4-yl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-(3-methylphenyl)-5-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3692601
• LogD (pH = 7.4): 2.1064646
• Log P: 3.4674459
• 摩尔折射率: 122.2205 cm^3
• 极化性: 43.691414 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.07
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4