1-butyl-4-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperazin-2-one

• ChemBase编号: 708373
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(N2CC(=O)N(CC2)CCCC)cc(nc1c1cnccc1)C
• Canonical SMILES: CCCCN1CCN(CC1=O)c1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C18H23N5O/c1-3-4-8-22-9-10-23(13-17(22)24)16-11-14(2)20-18(21-16)15-6-5-7-19-12-15/h5-7,11-12H,3-4,8-10,13H2,1-2H3
• InChIKey: KHSOVJQGWNTIOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperazin-2-one
• IUPAC传统名: 1-butyl-4-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]piperazin-2-one
• 别名: 1-butyl-4-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.511766
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0754468
• LogD (pH = 7.4): 2.4783883
• Log P: 2.4869494
• 摩尔折射率: 104.9149 cm^3
• 极化性: 36.0287 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.86
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5