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

• ChemBase编号: 438875
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1(c(n[nH]c1=O)C1CN(c2nc(c(cn2)C)N)CCC1)c1ccccc1
• Canonical SMILES: Cc1cnc(nc1N)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C18H21N7O/c1-12-10-20-17(21-15(12)19)24-9-5-6-13(11-24)16-22-23-18(26)25(16)14-7-3-2-4-8-14/h2-4,7-8,10,13H,5-6,9,11H2,1H3,(H,23,26)(H2,19,20,21)
• InChIKey: PPAKTIHBENJRBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 1.91
• LOG S: -3.39

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.255921
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7222193
• LogD (pH = 7.4): 2.7615993
• Log P: 2.8896582
• 摩尔折射率: 100.5761 cm^3
• 极化性: 36.680862 Å^3
• 极化表面积: 99.74 Å^2