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

• ChemBase编号: 695057
• 分子式: C18H15FN6S
• 平均质量: 366.4153032
• 单一同位素质量: 366.10629373
• SMILES: c1(cn(nc1)c1ccc(cc1)F)c1nc(ncc1)NCc1nc(cs1)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)c1ccnc(n1)NCc1scc(n1)C
• InChI: InChI=1S/C18H15FN6S/c1-12-11-26-17(23-12)9-21-18-20-7-6-16(24-18)13-8-22-25(10-13)15-4-2-14(19)3-5-15/h2-8,10-11H,9H2,1H3,(H,20,21,24)
• InChIKey: PCWXMKXPAUCZFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.566004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0485766
• LogD (pH = 7.4): 3.050671
• Log P: 3.0506983
• 摩尔折射率: 99.9439 cm^3
• 极化性: 38.331097 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.74
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5