5-fluoro-N-methyl-2-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine

• ChemBase编号: 755043
• 分子式: C17H22FN9
• 平均质量: 371.4152832
• 单一同位素质量: 371.19821997
• SMILES: c1(n(c(nn1)C1CN(c2nc(c(cn2)F)NC)CCC1)C)Cn1nccc1
• Canonical SMILES: CNc1nc(ncc1F)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C17H22FN9/c1-19-15-13(18)9-20-17(22-15)26-7-3-5-12(10-26)16-24-23-14(25(16)2)11-27-8-4-6-21-27/h4,6,8-9,12H,3,5,7,10-11H2,1-2H3,(H,19,20,22)
• InChIKey: QHDLDLDHBMPIDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-methyl-2-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 5-fluoro-N-methyl-2-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine
• 别名: 5-fluoro-N-methyl-2-{3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.69467
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8053022
• LogD (pH = 7.4): 0.9629673
• Log P: 0.96543133
• 摩尔折射率: 114.8142 cm^3
• 极化性: 36.278442 Å^3
• 极化表面积: 89.58 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: 2.39
• LOG S: -3.95
• 极化表面积: 89.58 Å^2
• 可自由旋转的化学键: 5