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

• ChemBase编号: 851521
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1cc(CN2C(CNCC2)(C)C)ccc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCNCC1(C)C
• InChI: InChI=1S/C21H30N4O/c1-4-5-9-18-13-19(26)24-20(23-18)17-8-6-7-16(12-17)14-25-11-10-22-15-21(25,2)3/h6-8,12-13,22H,4-5,9-11,14-15H2,1-3H3,(H,23,24,26)
• InChIKey: YGNHNRZXMMJVNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.944037
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22826596
• LogD (pH = 7.4): 1.0220357
• Log P: 2.2660322
• 摩尔折射率: 107.9204 cm^3
• 极化性: 41.237423 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: 3.67
• LOG S: -4.92
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6