3-{1-[6-amino-2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl}-4-benzyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 746093
• 分子式: C20H26N8O
• 平均质量: 394.47344
• 单一同位素质量: 394.22295749
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2nc(nc(c2)N)N(C)C)CC1)Cc1ccccc1
• Canonical SMILES: Nc1cc(nc(n1)N(C)C)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C20H26N8O/c1-26(2)19-22-16(21)12-17(23-19)27-10-8-15(9-11-27)18-24-25-20(29)28(18)13-14-6-4-3-5-7-14/h3-7,12,15H,8-11,13H2,1-2H3,(H,25,29)(H2,21,22,23)
• InChIKey: KDICSBRAXQDHJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[6-amino-2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl}-4-benzyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[6-amino-2-(dimethylamino)pyrimidin-4-yl]piperidin-4-yl}-4-benzyl-2H-1,2,4-triazol-3-one
• 别名: 5-{1-[6-amino-2-(dimethylamino)-4-pyrimidinyl]-4-piperidinyl}-4-benzyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.499221
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.7010046
• LogD (pH = 7.4): 2.8792331
• Log P: 2.9893453
• 摩尔折射率: 115.266 cm^3
• 极化性: 41.589355 Å^3
• 极化表面积: 102.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.59
• 极化表面积: 108.96 Å^2
• 可自由旋转的化学键: 5