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

• ChemBase编号: 849926
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN2CCNCC2)cc1
• Canonical SMILES: CCCCc1nc([nH]c(=O)c1)c1ccc(cc1)CN1CCNCC1
• InChI: InChI=1S/C19H26N4O/c1-2-3-4-17-13-18(24)22-19(21-17)16-7-5-15(6-8-16)14-23-11-9-20-10-12-23/h5-8,13,20H,2-4,9-12,14H2,1H3,(H,21,22,24)
• InChIKey: OOTOAUYHBZDIAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.860432
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8267585
• LogD (pH = 7.4): 0.54096735
• Log P: 1.7248213
• 摩尔折射率: 98.8634 cm^3
• 极化性: 37.54837 Å^3
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.83
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6