6-(1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 553234
• 分子式: C20H21FN4OS
• 平均质量: 384.4703432
• 单一同位素质量: 384.14201053
• SMILES: c1(nc([nH]c(=O)c1)C)C1CN(Cc2nc(cs2)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1csc(n1)CN1CCCC(C1)c1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C20H21FN4OS/c1-13-22-17(9-19(26)23-13)15-3-2-8-25(10-15)11-20-24-18(12-27-20)14-4-6-16(21)7-5-14/h4-7,9,12,15H,2-3,8,10-11H2,1H3,(H,22,23,26)
• InChIKey: KAQANXGAFWRZJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)-2-methyl-3H-pyrimidin-4-one
• 别名: 6-(1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}piperidin-3-yl)-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.310122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.004801325
• LogD (pH = 7.4): 1.7669486
• Log P: 2.2972586
• 摩尔折射率: 104.7191 cm^3
• 极化性: 40.72271 Å^3
• 极化表面积: 57.59 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: 1
• Log P: 2.39
• LOG S: -4.04
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4