4-[({4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)methyl]-1λ6-thiane-1,1-dione

• ChemBase编号: 825286
• 分子式: C19H20FN5O2S
• 平均质量: 401.4578032
• 单一同位素质量: 401.13217413
• SMILES: S1(=O)(=O)CCC(CNc2nc(c3cn(nc3)c3ccc(cc3)F)ccn2)CC1
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)c1ccnc(n1)NCC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C19H20FN5O2S/c20-16-1-3-17(4-2-16)25-13-15(12-23-25)18-5-8-21-19(24-18)22-11-14-6-9-28(26,27)10-7-14/h1-5,8,12-14H,6-7,9-11H2,(H,21,22,24)
• InChIKey: LTXIXHUOUYIVIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)methyl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[({4-[1-(4-fluorophenyl)pyrazol-4-yl]pyrimidin-2-yl}amino)methyl]-1λ^6-thiane-1,1-dione
• 别名: N-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)methyl]-4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.589461
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7612289
• LogD (pH = 7.4): 1.7635107
• Log P: 1.7635398
• 摩尔折射率: 106.8524 cm^3
• 极化性: 41.866745 Å^3
• 极化表面积: 89.77 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.78
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5