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

• ChemBase编号: 775013
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2nc(nc(c2)C)N)CCC1)c1ccccc1
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H21N7O2/c1-12-10-15(22-18(20)21-12)17(27)25-9-5-6-13(11-25)16-23-24-19(28)26(16)14-7-3-2-4-8-14/h2-4,7-8,10,13H,5-6,9,11H2,1H3,(H,24,28)(H2,20,21,22)
• InChIKey: ZHVPRJQXXYRZMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.253828
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4878674
• LogD (pH = 7.4): 1.483354
• Log P: 1.4889483
• 摩尔折射率: 103.8841 cm^3
• 极化性: 38.417866 Å^3
• 极化表面积: 116.81 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: 5
• 质子供体: 2
• Log P: -0.12
• LOG S: -3.17
• 极化表面积: 122.79 Å^2
• 可自由旋转的化学键: 3