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

• ChemBase编号: 501220
• 分子式: C17H22FN9
• 平均质量: 371.4152832
• 单一同位素质量: 371.19821997
• SMILES: c1(n(c(nn1)C1CCN(c2nc(c(cn2)F)NC)CC1)C)Cn1nccc1
• Canonical SMILES: CNc1nc(ncc1F)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C17H22FN9/c1-19-15-13(18)10-20-17(22-15)26-8-4-12(5-9-26)16-24-23-14(25(16)2)11-27-7-3-6-21-27/h3,6-7,10,12H,4-5,8-9,11H2,1-2H3,(H,19,20,22)
• InChIKey: WLRWUDFUPJKMSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-methyl-2-{4-[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-{4-[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-{4-[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: 17.695784
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.64729714
• LogD (pH = 7.4): 0.8070214
• Log P: 0.8095238
• 摩尔折射率: 114.9682 cm^3
• 极化性: 36.278744 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: 2.35
• LOG S: -3.92
• 极化表面积: 89.58 Å^2
• 可自由旋转的化学键: 5