1-(2-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 818944
• 分子式: C14H19FN6O
• 平均质量: 306.3386632
• 单一同位素质量: 306.16043748
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNc1nc(c(cn1)F)N(C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNc1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C14H19FN6O/c1-9-7-10(2)21(14(22)18-9)6-5-16-13-17-8-11(15)12(19-13)20(3)4/h7-8H,5-6H2,1-4H3,(H,16,17,19)
• InChIKey: AJFDIFCIGNJEGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}ethyl)-4,6-dimethylpyrimidin-2-one
• 别名: 1-(2-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}ethyl)-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.703997
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7194828
• LogD (pH = 7.4): 0.90732944
• Log P: 0.91039544
• 摩尔折射率: 86.1227 cm^3
• 极化性: 29.945732 Å^3
• 极化表面积: 73.72 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: 0.36
• LOG S: -2.9
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5