2-{4-[(4-acetylpiperazin-1-yl)methyl]phenyl}-5-methyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 508722
• 分子式: C19H21F3N4O2
• 平均质量: 394.3908496
• 单一同位素质量: 394.16166059
• SMILES: c1(nc([nH]c(=O)c1C)c1ccc(CN2CCN(C(=O)C)CC2)cc1)C(F)(F)F
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc(cc1)c1nc(c(c(=O)[nH]1)C)C(F)(F)F
• InChI: InChI=1S/C19H21F3N4O2/c1-12-16(19(20,21)22)23-17(24-18(12)28)15-5-3-14(4-6-15)11-25-7-9-26(10-8-25)13(2)27/h3-6H,7-11H2,1-2H3,(H,23,24,28)
• InChIKey: BWTHLHMTURWUHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-acetylpiperazin-1-yl)methyl]phenyl}-5-methyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{4-[(4-acetylpiperazin-1-yl)methyl]phenyl}-5-methyl-6-(trifluoromethyl)-3H-pyrimidin-4-one
• 别名: 2-{4-[(4-acetylpiperazin-1-yl)methyl]phenyl}-5-methyl-6-(trifluoromethyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.230623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14072101
• LogD (pH = 7.4): 1.382506
• Log P: 1.3447669
• 摩尔折射率: 99.7619 cm^3
• 极化性: 36.512352 Å^3
• 极化表面积: 65.01 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: 1.65
• LOG S: -3.49
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3