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

• ChemBase编号: 544203
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(c(=O)n(nc1CC1CCN(c2cc(ncn2)N)CC1)C)c1ccccc1
• Canonical SMILES: Nc1ncnc(c1)N1CCC(CC1)Cc1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H23N7O/c1-24-19(27)26(15-5-3-2-4-6-15)18(23-24)11-14-7-9-25(10-8-14)17-12-16(20)21-13-22-17/h2-6,12-14H,7-11H2,1H3,(H2,20,21,22)
• InChIKey: DKHMPGLDHPFIBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]methyl}-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]methyl}-2-methyl-4-phenyl-1,2,4-triazol-3-one
• 别名: 5-{[1-(6-aminopyrimidin-4-yl)piperidin-4-yl]methyl}-2-methyl-4-phenyl-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): 1.0084879
• LogD (pH = 7.4): 2.3305056
• Log P: 2.5482783
• 摩尔折射率: 105.5282 cm^3
• 极化性: 38.589046 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: 0.47
• LOG S: -2.27
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 4