3-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl](methyl)amino}-N-methylpropanamide

• ChemBase编号: 509460
• 分子式: C11H18FN5O
• 平均质量: 255.2919232
• 单一同位素质量: 255.14953844
• SMILES: n1c(ncc(c1N(C)C)F)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(c1ncc(c(n1)N(C)C)F)C
• InChI: InChI=1S/C11H18FN5O/c1-13-9(18)5-6-17(4)11-14-7-8(12)10(15-11)16(2)3/h7H,5-6H2,1-4H3,(H,13,18)
• InChIKey: ORCNEGKTOKIZBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl](methyl)amino}-N-methylpropanamide
• IUPAC传统名: 3-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl](methyl)amino}-N-methylpropanamide
• 别名: N~3~-[4-(dimethylamino)-5-fluoropyrimidin-2-yl]-N~1~,N~3~-dimethyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 14.724484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6686138
• LogD (pH = 7.4): 0.8113087
• Log P: 0.81349814
• 摩尔折射率: 69.5583 cm^3
• 极化性: 24.675816 Å^3
• 极化表面积: 61.36 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: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.64
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5