6-[2-({2-amino-6-[(4-fluorophenyl)sulfanyl]pyrimidin-4-yl}amino)ethyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 432297
• 分子式: C16H15FN6OS
• 平均质量: 358.3933032
• 单一同位素质量: 358.10120835
• SMILES: n1c(nc(cc1Sc1ccc(F)cc1)NCCc1cc(=O)[nH]cn1)N
• Canonical SMILES: Fc1ccc(cc1)Sc1cc(NCCc2nc[nH]c(=O)c2)nc(n1)N
• InChI: InChI=1S/C16H15FN6OS/c17-10-1-3-12(4-2-10)25-15-8-13(22-16(18)23-15)19-6-5-11-7-14(24)21-9-20-11/h1-4,7-9H,5-6H2,(H,20,21,24)(H3,18,19,22,23)
• InChIKey: ZDDQJKGYNSJSFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-({2-amino-6-[(4-fluorophenyl)sulfanyl]pyrimidin-4-yl}amino)ethyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-[2-({2-amino-6-[(4-fluorophenyl)sulfanyl]pyrimidin-4-yl}amino)ethyl]-3H-pyrimidin-4-one
• 别名: 6-[2-({2-amino-6-[(4-fluorophenyl)thio]pyrimidin-4-yl}amino)ethyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• 极化表面积: 105.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.431982
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.91182643
• LogD (pH = 7.4): 1.9875627
• Log P: 2.068657
• 摩尔折射率: 99.9161 cm^3
• 极化性: 35.189888 Å^3

Provided by Chembridge

• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: 2.28
• LOG S: -3.76