N6-[1-(3,5-difluorophenyl)ethyl]-N4,N4-dimethylpyrimidine-4,6-diamine

• ChemBase编号: 707530
• 分子式: C14H16F2N4
• 平均质量: 278.3004464
• 单一同位素质量: 278.13430297
• SMILES: c1(cc(ncn1)NC(c1cc(cc(c1)F)F)C)N(C)C
• Canonical SMILES: Fc1cc(cc(c1)F)C(Nc1ncnc(c1)N(C)C)C
• InChI: InChI=1S/C14H16F2N4/c1-9(10-4-11(15)6-12(16)5-10)19-13-7-14(20(2)3)18-8-17-13/h4-9H,1-3H3,(H,17,18,19)
• InChIKey: DGQZRFPXGBPULX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-[1-(3,5-difluorophenyl)ethyl]-N4,N4-dimethylpyrimidine-4,6-diamine
• IUPAC传统名: N6-[1-(3,5-difluorophenyl)ethyl]-N4,N4-dimethylpyrimidine-4,6-diamine
• 别名: N'-[1-(3,5-difluorophenyl)ethyl]-N,N-dimethylpyrimidine-4,6-diamine

理论计算性质

JChem

• Acid pKa: 18.34326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8151168
• LogD (pH = 7.4): 3.0853257
• Log P: 3.2459245
• 摩尔折射率: 77.4359 cm^3
• 极化性: 27.142302 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.17
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4