3-{1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 356724
• 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)c2cnc(nc2)NC)CCC1)c1ccccc1
• Canonical SMILES: CNc1ncc(cn1)C(=O)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H21N7O2/c1-20-18-21-10-14(11-22-18)17(27)25-9-5-6-13(12-25)16-23-24-19(28)26(16)15-7-3-2-4-8-15/h2-4,7-8,10-11,13H,5-6,9,12H2,1H3,(H,24,28)(H,20,21,22)
• InChIKey: IRYZTBUUIHDYFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[2-(methylamino)pyrimidine-5-carbonyl]piperidin-3-yl}-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-(1-{[2-(methylamino)pyrimidin-5-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: 9.253833
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2732673
• LogD (pH = 7.4): 1.2678492
• Log P: 1.2734319
• 摩尔折射率: 105.158 cm^3
• 极化性: 38.48845 Å^3
• 极化表面积: 102.82 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: 5
• 质子供体: 2
• Log P: -1.27
• LOG S: -2.19
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 4