5-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine

• ChemBase编号: 532625
• 分子式: C19H21N5S
• 平均质量: 351.46854
• 单一同位素质量: 351.1517667
• SMILES: c1(c2sccc2)ncc(CN2CCC(c3ncncc3C)CC2)cn1
• Canonical SMILES: Cc1cncnc1C1CCN(CC1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C19H21N5S/c1-14-9-20-13-23-18(14)16-4-6-24(7-5-16)12-15-10-21-19(22-11-15)17-3-2-8-25-17/h2-3,8-11,13,16H,4-7,12H2,1H3
• InChIKey: ZWPHOYFOQYXWCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 5-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• 别名: 5-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]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): 0.41283265
• LogD (pH = 7.4): 2.1856935
• Log P: 2.8745267
• 摩尔折射率: 111.6592 cm^3
• 极化性: 38.821644 Å^3
• 极化表面积: 54.8 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: 0
• Log P: 1.45
• LOG S: -1.99
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4