N-[(2-chloro-4-fluorophenyl)methyl]-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 623268
• 分子式: C15H15ClF2N4O
• 平均质量: 340.7556064
• 单一同位素质量: 340.09024524
• SMILES: n1c(c(cnc1NCc1c(cc(cc1)F)Cl)F)N1CCOCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CNc1ncc(c(n1)N1CCOCC1)F
• InChI: InChI=1S/C15H15ClF2N4O/c16-12-7-11(17)2-1-10(12)8-19-15-20-9-13(18)14(21-15)22-3-5-23-6-4-22/h1-2,7,9H,3-6,8H2,(H,19,20,21)
• InChIKey: XFBLGZLXSZSSKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-4-fluorophenyl)methyl]-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(2-chloro-4-fluorophenyl)methyl]-5-fluoro-4-(morpholin-4-yl)pyrimidin-2-amine
• 别名: N-(2-chloro-4-fluorobenzyl)-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.016587
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.148389
• LogD (pH = 7.4): 3.296925
• Log P: 3.2992222
• 摩尔折射率: 86.5289 cm^3
• 极化性: 30.965128 Å^3
• 极化表面积: 50.28 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: 3
• 质子供体: 1
• Log P: 3.55
• LOG S: -4.72
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 4