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

• ChemBase编号: 437960
• 分子式: C19H23F3N4O
• 平均质量: 380.4073296
• 单一同位素质量: 380.18239604
• SMILES: n1c(cc(=O)[nH]c1c1ccc(CN(C2CCN(CC2)C)C)cc1)C(F)(F)F
• Canonical SMILES: CN(C1CCN(CC1)C)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N4O/c1-25-9-7-15(8-10-25)26(2)12-13-3-5-14(6-4-13)18-23-16(19(20,21)22)11-17(27)24-18/h3-6,11,15H,7-10,12H2,1-2H3,(H,23,24,27)
• InChIKey: YEEDBNORGICKET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.209317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8050044
• LogD (pH = 7.4): -0.049726017
• Log P: 0.9216598
• 摩尔折射率: 100.5346 cm^3
• 极化性: 36.73346 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.44
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4