5-methyl-2-[4-(piperazin-1-ylmethyl)phenyl]-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 853491
• 分子式: C17H19F3N4O
• 平均质量: 352.3541696
• 单一同位素质量: 352.15109591
• SMILES: c1(nc([nH]c(=O)c1C)c1ccc(CN2CCNCC2)cc1)C(F)(F)F
• Canonical SMILES: Cc1c(=O)[nH]c(nc1C(F)(F)F)c1ccc(cc1)CN1CCNCC1
• InChI: InChI=1S/C17H19F3N4O/c1-11-14(17(18,19)20)22-15(23-16(11)25)13-4-2-12(3-5-13)10-24-8-6-21-7-9-24/h2-5,21H,6-10H2,1H3,(H,22,23,25)
• InChIKey: AKJLUJSURYTVHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.173889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1732924
• LogD (pH = 7.4): 0.2945361
• Log P: 1.046861
• 摩尔折射率: 90.196 cm^3
• 极化性: 33.08628 Å^3
• 极化表面积: 56.73 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: 2
• Log P: 2.06
• LOG S: -3.53
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3