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

• ChemBase编号: 441145
• 分子式: C20H24F3N3O2
• 平均质量: 395.4186696
• 单一同位素质量: 395.18206168
• SMILES: n1c(cc(=O)[nH]c1c1cc(CN(CCC2OCCCC2)C)ccc1)C(F)(F)F
• Canonical SMILES: CN(Cc1cccc(c1)c1nc(cc(=O)[nH]1)C(F)(F)F)CCC1CCCCO1
• InChI: InChI=1S/C20H24F3N3O2/c1-26(9-8-16-7-2-3-10-28-16)13-14-5-4-6-15(11-14)19-24-17(20(21,22)23)12-18(27)25-19/h4-6,11-12,16H,2-3,7-10,13H2,1H3,(H,24,25,27)
• InChIKey: GZJNKRHIPQQPLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.773342 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 8.111283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13936205
• LogD (pH = 7.4): 1.4382281
• Log P: 2.1313095
• 摩尔折射率: 102.8046 cm^3

Provided by Chembridge

• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.65