N-ethyl-5-({[3-(4-fluorophenoxy)propyl](methyl)amino}methyl)pyrimidin-2-amine

• ChemBase编号: 503577
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: c1(ncc(cn1)CN(CCCOc1ccc(F)cc1)C)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN(CCCOc1ccc(cc1)F)C
• InChI: InChI=1S/C17H23FN4O/c1-3-19-17-20-11-14(12-21-17)13-22(2)9-4-10-23-16-7-5-15(18)6-8-16/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,19,20,21)
• InChIKey: ZKLCRSGHSTULGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-({[3-(4-fluorophenoxy)propyl](methyl)amino}methyl)pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-({[3-(4-fluorophenoxy)propyl](methyl)amino}methyl)pyrimidin-2-amine
• 别名: N-ethyl-5-{[[3-(4-fluorophenoxy)propyl](methyl)amino]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.007013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19510461
• LogD (pH = 7.4): 1.5758021
• Log P: 2.3462157
• 摩尔折射率: 91.7874 cm^3
• 极化性: 34.02054 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.55
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 9