5-[4-(5,6-dimethylpyrimidin-4-yl)piperazine-1-carbonyl]-1-ethylpiperidin-2-one

• ChemBase编号: 367790
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(c(c(ncn1)C)C)N1CCN(C(=O)C2CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)N1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C18H27N5O2/c1-4-21-11-15(5-6-16(21)24)18(25)23-9-7-22(8-10-23)17-13(2)14(3)19-12-20-17/h12,15H,4-11H2,1-3H3
• InChIKey: XWNHXGKJUNGGGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(5,6-dimethylpyrimidin-4-yl)piperazine-1-carbonyl]-1-ethylpiperidin-2-one
• IUPAC传统名: 5-[4-(5,6-dimethylpyrimidin-4-yl)piperazine-1-carbonyl]-1-ethylpiperidin-2-one
• 别名: 5-{[4-(5,6-dimethyl-4-pyrimidinyl)-1-piperazinyl]carbonyl}-1-ethyl-2-piperidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.05761791
• LogD (pH = 7.4): 0.5080506
• Log P: 0.5184834
• 摩尔折射率: 97.3648 cm^3
• 极化性: 36.291084 Å^3
• 极化表面积: 69.64 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: 0.25
• LOG S: -3.24
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3