5-fluoro-N4,N4-dimethyl-N2-[1-(4-methylphenyl)cyclopropyl]pyrimidine-2,4-diamine

• ChemBase编号: 775557
• 分子式: C16H19FN4
• 平均质量: 286.3472632
• 单一同位素质量: 286.15937485
• SMILES: n1c(c(cnc1NC1(CC1)c1ccc(cc1)C)F)N(C)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)Nc1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C16H19FN4/c1-11-4-6-12(7-5-11)16(8-9-16)20-15-18-10-13(17)14(19-15)21(2)3/h4-7,10H,8-9H2,1-3H3,(H,18,19,20)
• InChIKey: RGNSWFBAVLWAPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N4,N4-dimethyl-N2-[1-(4-methylphenyl)cyclopropyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N4,N4-dimethyl-N2-[1-(4-methylphenyl)cyclopropyl]pyrimidine-2,4-diamine
• 别名: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-[1-(4-methylphenyl)cyclopropyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.059778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5133312
• LogD (pH = 7.4): 3.6712568
• Log P: 3.6737306
• 摩尔折射率: 84.5752 cm^3
• 极化性: 30.309036 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: 3.13
• LOG S: -4.29
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4