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

• ChemBase编号: 756876
• 分子式: C17H27FN8
• 平均质量: 362.4482832
• 单一同位素质量: 362.23427112
• SMILES: n1c(N2CC(c3n(c(nn3)CN(C)C)C)CCC2)ncc(c1N(C)C)F
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)c1ncc(c(n1)N(C)C)F)C
• InChI: InChI=1S/C17H27FN8/c1-23(2)11-14-21-22-15(25(14)5)12-7-6-8-26(10-12)17-19-9-13(18)16(20-17)24(3)4/h9,12H,6-8,10-11H2,1-5H3
• InChIKey: VDSFJKWYSPCOMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-5-fluoro-N,N-dimethylpyrimidin-4-amine
• IUPAC传统名: 2-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidin-1-yl)-5-fluoro-N,N-dimethylpyrimidin-4-amine
• 别名: 2-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-5-fluoro-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): 0.16012682
• LogD (pH = 7.4): 1.3291674
• Log P: 1.3897606
• 摩尔折射率: 104.0757 cm^3
• 极化性: 36.95314 Å^3
• 极化表面积: 66.21 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: 2.72
• LOG S: -3.16
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 5