3-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 548116
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(c(nn(c1=O)C)C1CN(c2nc(nc(c2)C)N)CCC1)c1ccccc1
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H23N7O/c1-13-11-16(22-18(20)21-13)25-10-6-7-14(12-25)17-23-24(2)19(27)26(17)15-8-4-3-5-9-15/h3-5,8-9,11,14H,6-7,10,12H2,1-2H3,(H2,20,21,22)
• InChIKey: FVRJORPFMHSVNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
• 别名: 5-[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-3-yl]-2-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 17.021765
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.88981843
• LogD (pH = 7.4): 2.0277393
• Log P: 2.731283
• 摩尔折射率: 105.0231 cm^3
• 极化性: 38.516464 Å^3
• 极化表面积: 90.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.39
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 3