6-butyl-2-{4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 703291
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN2CC(=O)N(CC2)C)cc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCN(C(=O)C1)C
• InChI: InChI=1S/C20H26N4O2/c1-3-4-5-17-12-18(25)22-20(21-17)16-8-6-15(7-9-16)13-24-11-10-23(2)19(26)14-24/h6-9,12H,3-5,10-11,13-14H2,1-2H3,(H,21,22,25)
• InChIKey: WZNFKMAJHFXVLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-butyl-2-{4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-butyl-2-{4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl}-3H-pyrimidin-4-one
• 别名: 6-butyl-2-{4-[(4-methyl-3-oxopiperazin-1-yl)methyl]phenyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.072604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9934762
• LogD (pH = 7.4): 1.8066437
• Log P: 1.8470876
• 摩尔折射率: 103.8392 cm^3
• 极化性: 39.062912 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 2.83
• LOG S: -4.2
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6