N4-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-ethylpyrimidine-2,4-diamine

• ChemBase编号: 775296
• 分子式: C16H22FN5
• 平均质量: 303.3777832
• 单一同位素质量: 303.18592395
• SMILES: n1c(c(cnc1N)CC)NCC(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CCc1cnc(nc1NCC(c1ccc(cc1)F)N(C)C)N
• InChI: InChI=1S/C16H22FN5/c1-4-11-9-20-16(18)21-15(11)19-10-14(22(2)3)12-5-7-13(17)8-6-12/h5-9,14H,4,10H2,1-3H3,(H3,18,19,20,21)
• InChIKey: FOFTZTRGIWGEJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-ethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-ethylpyrimidine-2,4-diamine
• 别名: N~4~-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-5-ethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.583649
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1718391
• LogD (pH = 7.4): 1.6315662
• Log P: 2.8704078
• 摩尔折射率: 90.0365 cm^3
• 极化性: 32.5576 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.45
• LOG S: -2.18
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6