4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 740417
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nc(nc(c1CC)C)N)N1CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCN(C(=O)C1)c1cccc(c1)OC)N
• InChI: InChI=1S/C18H23N5O2/c1-4-15-12(2)20-18(19)21-17(15)22-8-9-23(16(24)11-22)13-6-5-7-14(10-13)25-3/h5-7,10H,4,8-9,11H2,1-3H3,(H2,19,20,21)
• InChIKey: CEUMZEVUPKNQIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-(2-amino-5-ethyl-6-methylpyrimidin-4-yl)-1-(3-methoxyphenyl)piperazin-2-one

理论计算性质

JChem

• Log P: 2.1386123
• 摩尔折射率: 98.3165 cm^3
• 极化性: 36.14121 Å^3
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.338525
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4008986
• LogD (pH = 7.4): 1.696571

Provided by Chembridge

• Log P: 2.17
• LOG S: -3.49
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1