2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-5-fluoro-N-methylpyrimidin-4-amine

• ChemBase编号: 830410
• 分子式: C17H27FN8
• 平均质量: 362.4482832
• 单一同位素质量: 362.23427112
• SMILES: n1(c(nnc1C1CCN(c2nc(c(cn2)F)NC)CC1)CN(C)C)CC
• Canonical SMILES: CNc1nc(ncc1F)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C17H27FN8/c1-5-26-14(11-24(3)4)22-23-16(26)12-6-8-25(9-7-12)17-20-10-13(18)15(19-2)21-17/h10,12H,5-9,11H2,1-4H3,(H,19,20,21)
• InChIKey: BRBUUWWPPQUCGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-5-fluoro-N-methylpyrimidin-4-amine
• IUPAC传统名: 2-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-5-fluoro-N-methylpyrimidin-4-amine
• 别名: 2-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-5-fluoro-N-methylpyrimidin-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): -0.3028826
• LogD (pH = 7.4): 0.8939866
• Log P: 0.9553954
• 摩尔折射率: 104.7435 cm^3
• 极化性: 36.953724 Å^3
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.2
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 6