4,6-dimethyl-1-(2-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}ethyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 714476
• 分子式: C13H14F3N5O
• 平均质量: 313.2783696
• 单一同位素质量: 313.11504475
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNc1nc(C(F)(F)F)ccn1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C13H14F3N5O/c1-8-7-9(2)21(12(22)19-8)6-5-18-11-17-4-3-10(20-11)13(14,15)16/h3-4,7H,5-6H2,1-2H3,(H,17,18,20)
• InChIKey: MXKTYASLCNVIBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-(2-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}ethyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-(2-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}ethyl)pyrimidin-2-one
• 别名: 4,6-dimethyl-1-(2-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}ethyl)pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.836051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3281283
• LogD (pH = 7.4): 1.3288813
• Log P: 1.3288909
• 摩尔折射率: 76.7659 cm^3
• 极化性: 26.651073 Å^3
• 极化表面积: 70.48 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: 0.46
• LOG S: -3.45
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5