4,6-dimethyl-1-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 459162
• 分子式: C15H18F3N5O
• 平均质量: 341.3315296
• 单一同位素质量: 341.14634488
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNc1nc(ccn1)CCC(F)(F)F
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C15H18F3N5O/c1-10-9-11(2)23(14(24)21-10)8-7-20-13-19-6-4-12(22-13)3-5-15(16,17)18/h4,6,9H,3,5,7-8H2,1-2H3,(H,19,20,22)
• InChIKey: NJXKIDLOIVHZEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-1-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4,6-dimethyl-1-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)pyrimidin-2-one
• 别名: 4,6-dimethyl-1-(2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}ethyl)pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.3450165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5164028
• LogD (pH = 7.4): 1.5316305
• Log P: 1.5318283
• 摩尔折射率: 85.7669 cm^3
• 极化性: 30.202604 Å^3
• 极化表面积: 70.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.48
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6