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

• ChemBase编号: 366914
• 分子式: C18H19F3N4O2
• 平均质量: 380.3642696
• 单一同位素质量: 380.14601053
• SMILES: c1(nc([nH]c(=O)c1C)c1ccc(CN2CC(=O)N(CC2)C)cc1)C(F)(F)F
• Canonical SMILES: O=C1CN(CCN1C)Cc1ccc(cc1)c1nc(c(c(=O)[nH]1)C)C(F)(F)F
• InChI: InChI=1S/C18H19F3N4O2/c1-11-15(18(19,20)21)22-16(23-17(11)27)13-5-3-12(4-6-13)9-25-8-7-24(2)14(26)10-25/h3-6H,7-10H2,1-2H3,(H,22,23,27)
• InChIKey: ROLGCGSCEYEKPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.21487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57756305
• LogD (pH = 7.4): 1.3423433
• Log P: 1.3298202
• 摩尔折射率: 95.1718 cm^3
• 极化性: 34.69477 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: 2.44
• LOG S: -4.05
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3