N4-[1-(3,5-difluorophenyl)cyclopropyl]-5,6-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 365466
• 分子式: C15H16F2N4
• 平均质量: 290.3111464
• 单一同位素质量: 290.13430297
• SMILES: c1(nc(nc(c1C)C)N)NC1(c2cc(cc(c2)F)F)CC1
• Canonical SMILES: Fc1cc(F)cc(c1)C1(CC1)Nc1nc(N)nc(c1C)C
• InChI: InChI=1S/C15H16F2N4/c1-8-9(2)19-14(18)20-13(8)21-15(3-4-15)10-5-11(16)7-12(17)6-10/h5-7H,3-4H2,1-2H3,(H3,18,19,20,21)
• InChIKey: CMTOEYHYYJVGAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[1-(3,5-difluorophenyl)cyclopropyl]-5,6-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[1-(3,5-difluorophenyl)cyclopropyl]-5,6-dimethylpyrimidine-2,4-diamine
• 别名: N~4~-[1-(3,5-difluorophenyl)cyclopropyl]-5,6-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.681746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2212126
• LogD (pH = 7.4): 2.4640036
• Log P: 3.010833
• 摩尔折射率: 79.6549 cm^3
• 极化性: 28.11577 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.62
• LOG S: -4.03
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 3