4-(2-amino-6-methoxypyrimidin-4-yl)-1-(3,5-dimethylphenyl)piperazin-2-one

• ChemBase编号: 700456
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1c(N2CC(=O)N(c3cc(cc(c3)C)C)CC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C17H21N5O2/c1-11-6-12(2)8-13(7-11)22-5-4-21(10-16(22)23)14-9-15(24-3)20-17(18)19-14/h6-9H,4-5,10H2,1-3H3,(H2,18,19,20)
• InChIKey: CRHXWJZTCTZTLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-amino-6-methoxypyrimidin-4-yl)-1-(3,5-dimethylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-amino-6-methoxypyrimidin-4-yl)-1-(3,5-dimethylphenyl)piperazin-2-one
• 别名: 4-(2-amino-6-methoxy-4-pyrimidinyl)-1-(3,5-dimethylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.339027
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4188721
• LogD (pH = 7.4): 2.570938
• Log P: 2.6705523
• 摩尔折射率: 94.4787 cm^3
• 极化性: 34.30859 Å^3
• 极化表面积: 84.58 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: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.62
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 3