N4-[2-(3-fluorophenyl)ethyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine

• ChemBase编号: 826633
• 分子式: C16H20FN5O
• 平均质量: 317.3613032
• 单一同位素质量: 317.16518851
• SMILES: n1c(cc(nc1N)NCCc1cc(F)ccc1)N1CCOCC1
• Canonical SMILES: Fc1cccc(c1)CCNc1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C16H20FN5O/c17-13-3-1-2-12(10-13)4-5-19-14-11-15(21-16(18)20-14)22-6-8-23-9-7-22/h1-3,10-11H,4-9H2,(H3,18,19,20,21)
• InChIKey: FETDONIPBCBJFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(3-fluorophenyl)ethyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-[2-(3-fluorophenyl)ethyl]-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• 别名: N~4~-[2-(3-fluorophenyl)ethyl]-6-morpholin-4-ylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.049334
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2327213
• LogD (pH = 7.4): 2.4685678
• Log P: 2.6066685
• 摩尔折射率: 91.2766 cm^3
• 极化性: 32.175312 Å^3
• 极化表面积: 76.3 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: 2
• Log P: 3.29
• LOG S: -4.32
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5