2-[3-(piperazin-1-ylmethyl)phenyl]-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 771219
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1c([nH]c(=O)cc1c1cnccc1)c1cc(CN2CCNCC2)ccc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1cccc(c1)CN1CCNCC1)c1cccnc1
• InChI: InChI=1S/C20H21N5O/c26-19-12-18(17-5-2-6-22-13-17)23-20(24-19)16-4-1-3-15(11-16)14-25-9-7-21-8-10-25/h1-6,11-13,21H,7-10,14H2,(H,23,24,26)
• InChIKey: HEBZXVGSBRXSSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(piperazin-1-ylmethyl)phenyl]-6-(pyridin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-[3-(piperazin-1-ylmethyl)phenyl]-6-(pyridin-3-yl)-3H-pyrimidin-4-one
• 别名: 2-[3-(piperazin-1-ylmethyl)phenyl]-6-pyridin-3-ylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.830317
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.323078
• LogD (pH = 7.4): -0.9636891
• Log P: 0.19923837
• 摩尔折射率: 102.8445 cm^3
• 极化性: 38.93886 Å^3
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.82
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4