4-[(4-fluorophenyl)sulfanyl]-6-[3-(pyridin-3-yl)azetidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 399583
• 分子式: C18H16FN5S
• 平均质量: 353.4165432
• 单一同位素质量: 353.11104476
• SMILES: n1c(N2CC(C2)c2cnccc2)cc(nc1N)Sc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Sc1cc(nc(n1)N)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C18H16FN5S/c19-14-3-5-15(6-4-14)25-17-8-16(22-18(20)23-17)24-10-13(11-24)12-2-1-7-21-9-12/h1-9,13H,10-11H2,(H2,20,22,23)
• InChIKey: DPCGBDDXMMVLCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)sulfanyl]-6-[3-(pyridin-3-yl)azetidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-[(4-fluorophenyl)sulfanyl]-6-[3-(pyridin-3-yl)azetidin-1-yl]pyrimidin-2-amine
• 别名: 4-[(4-fluorophenyl)thio]-6-[3-(3-pyridinyl)-1-azetidinyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.49948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5491624
• LogD (pH = 7.4): 3.7490137
• Log P: 3.8118958
• 摩尔折射率: 100.5757 cm^3
• 极化性: 36.529728 Å^3
• 极化表面积: 67.93 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: 3.75
• LOG S: -3.68
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 4