4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-1-ethyl-3-methylpiperazin-2-one

• ChemBase编号: 548948
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: N1(c2nc(c3c(nc(cc3)C)C)ccn2)C(C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN(C(C1=O)C)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C18H23N5O/c1-5-22-10-11-23(14(4)17(22)24)18-19-9-8-16(21-18)15-7-6-12(2)20-13(15)3/h6-9,14H,5,10-11H2,1-4H3
• InChIKey: OWNMGIDEGUSHDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-1-ethyl-3-methylpiperazin-2-one
• IUPAC传统名: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-1-ethyl-3-methylpiperazin-2-one
• 别名: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-1-ethyl-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 19.636406
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2999572
• LogD (pH = 7.4): 1.7757721
• Log P: 1.7871491
• 摩尔折射率: 93.8609 cm^3
• 极化性: 36.63093 Å^3
• 极化表面积: 62.22 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: 0
• Log P: 2.56
• LOG S: -3.76
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3