4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-(thiophen-3-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 486716
• 分子式: C18H14FN5S
• 平均质量: 351.4006632
• 单一同位素质量: 351.09539469
• SMILES: n1(ncc(c1)c1nc(ncc1)NCc1cscc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc(c1)c1ccnc(n1)NCc1ccsc1
• InChI: InChI=1S/C18H14FN5S/c19-15-3-1-2-4-17(15)24-11-14(10-22-24)16-5-7-20-18(23-16)21-9-13-6-8-25-12-13/h1-8,10-12H,9H2,(H,20,21,23)
• InChIKey: BKCROWPBCDJTKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-(thiophen-3-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(thiophen-3-ylmethyl)pyrimidin-2-amine
• 别名: 4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-(3-thienylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 14.493006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9657304
• LogD (pH = 7.4): 3.9677844
• Log P: 3.9678109
• 摩尔折射率: 97.9228 cm^3
• 极化性: 37.448498 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.32
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5