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

• ChemBase编号: 742107
• 分子式: C18H24FN9
• 平均质量: 385.4418632
• 单一同位素质量: 385.21387003
• SMILES: n1c(N2CC(c3n(c(nn3)Cn3cncc3)C)CCC2)ncc(c1N(C)C)F
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1ncc(c(n1)N(C)C)F)Cn1cncc1
• InChI: InChI=1S/C18H24FN9/c1-25(2)17-14(19)9-21-18(22-17)28-7-4-5-13(10-28)16-24-23-15(26(16)3)11-27-8-6-20-12-27/h6,8-9,12-13H,4-5,7,10-11H2,1-3H3
• InChIKey: BIBUFWNSOCLAKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.6167606
• LogD (pH = 7.4): 1.2153083
• Log P: 1.278043
• 摩尔折射率: 107.9971 cm^3
• 极化性: 38.111584 Å^3
• 极化表面积: 80.79 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: 0
• Log P: 2.45
• LOG S: -4.1
• 极化表面积: 80.79 Å^2
• 可自由旋转的化学键: 5