3-[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]-4-benzyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 548800
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(c(=O)n(nc1C1CCN(c2cc(ncn2)N)CC1)C)Cc1ccccc1
• Canonical SMILES: Nc1ncnc(c1)N1CCC(CC1)c1nn(c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C19H23N7O/c1-24-19(27)26(12-14-5-3-2-4-6-14)18(23-24)15-7-9-25(10-8-15)17-11-16(20)21-13-22-17/h2-6,11,13,15H,7-10,12H2,1H3,(H2,20,21,22)
• InChIKey: PREMNUSQUGOMIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.88655335
• LogD (pH = 7.4): 2.2085137
• Log P: 2.4261916
• 摩尔折射率: 105.7881 cm^3
• 极化性: 38.60323 Å^3
• 极化表面积: 90.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.29
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 4