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

• ChemBase编号: 727908
• 分子式: C19H21N5S
• 平均质量: 351.46854
• 单一同位素质量: 351.1517667
• SMILES: N1(c2ncccc2C)CCN(Cc2cnc(c3sccc3)nc2)CC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C19H21N5S/c1-15-4-2-6-20-19(15)24-9-7-23(8-10-24)14-16-12-21-18(22-13-16)17-5-3-11-25-17/h2-6,11-13H,7-10,14H2,1H3
• InChIKey: KLXGLWLQHFTYNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 5-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• 别名: 5-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]methyl}-2-(2-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8211907
• LogD (pH = 7.4): 3.533214
• Log P: 3.685695
• 摩尔折射率: 113.3124 cm^3
• 极化性: 39.0907 Å^3
• 极化表面积: 45.15 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: 2.54
• LOG S: -2.92
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4