3-(4-chlorophenyl)-2-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}propan-1-ol

• ChemBase编号: 455222
• 分子式: C15H18ClFN4O
• 平均质量: 324.7810232
• 单一同位素质量: 324.11531712
• SMILES: n1c(c(cnc1NC(Cc1ccc(Cl)cc1)CO)F)N(C)C
• Canonical SMILES: OCC(Nc1ncc(c(n1)N(C)C)F)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C15H18ClFN4O/c1-21(2)14-13(17)8-18-15(20-14)19-12(9-22)7-10-3-5-11(16)6-4-10/h3-6,8,12,22H,7,9H2,1-2H3,(H,18,19,20)
• InChIKey: APDCGFLLCGDEAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-2-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}propan-1-ol
• IUPAC传统名: 3-(4-chlorophenyl)-2-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}propan-1-ol
• 别名: 3-(4-chlorophenyl)-2-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}propan-1-ol

理论计算性质

JChem

• Acid pKa: 14.411963
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8579116
• LogD (pH = 7.4): 3.030587
• Log P: 3.033347
• 摩尔折射率: 87.9555 cm^3
• 极化性: 31.753325 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.81
• LOG S: -3.79
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6