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

• ChemBase编号: 497321
• 分子式: C17H16FN5S
• 平均质量: 341.4058432
• 单一同位素质量: 341.11104476
• SMILES: n1(ncc(c1)c1nc(ncc1)NC1CCSC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc(c1)c1ccnc(n1)NC1CSCC1
• InChI: InChI=1S/C17H16FN5S/c18-14-3-1-2-4-16(14)23-10-12(9-20-23)15-5-7-19-17(22-15)21-13-6-8-24-11-13/h1-5,7,9-10,13H,6,8,11H2,(H,19,21,22)
• InChIKey: LLUGHUDEMHEZGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-(thiolan-3-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(thiolan-3-yl)pyrimidin-2-amine
• 别名: 4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-(tetrahydro-3-thienyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.690832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0975838
• LogD (pH = 7.4): 3.099662
• Log P: 3.0996888
• 摩尔折射率: 95.9461 cm^3
• 极化性: 37.06641 Å^3
• 极化表面积: 55.63 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: 3.59
• LOG S: -4.76
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4