4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-1-(1H-indazol-5-yl)piperazin-2-one

• ChemBase编号: 757589
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: N1(C(=O)CN(C(=O)Cc2c(nc(nc2C)N)C)CC1)c1cc2c([nH]nc2)cc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccc2c(c1)cn[nH]2)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C19H21N7O2/c1-11-15(12(2)23-19(20)22-11)8-17(27)25-5-6-26(18(28)10-25)14-3-4-16-13(7-14)9-21-24-16/h3-4,7,9H,5-6,8,10H2,1-2H3,(H,21,24)(H2,20,22,23)
• InChIKey: YLEMILFQUUXYNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-1-(1H-indazol-5-yl)piperazin-2-one
• IUPAC传统名: 4-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-1-(1H-indazol-5-yl)piperazin-2-one
• 别名: 4-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-1-(1H-indazol-5-yl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.158709
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8027966
• LogD (pH = 7.4): -0.6342735
• Log P: -0.63161814
• 摩尔折射率: 104.9988 cm^3
• 极化性: 39.844185 Å^3
• 极化表面积: 121.1 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: 0.3
• LOG S: -3.53
• 极化表面积: 121.1 Å^2
• 可自由旋转的化学键: 3