2-(3-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl}phenyl)-6-propyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 339516
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1cc(CN2CC(N(CC2)C)CCO)ccc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1cccc(c1)CN1CCN(C(C1)CCO)C
• InChI: InChI=1S/C21H30N4O2/c1-3-5-18-13-20(27)23-21(22-18)17-7-4-6-16(12-17)14-25-10-9-24(2)19(15-25)8-11-26/h4,6-7,12-13,19,26H,3,5,8-11,14-15H2,1-2H3,(H,22,23,27)
• InChIKey: WQTNMMXUEGTZBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.148976
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0412499
• LogD (pH = 7.4): 0.71891695
• Log P: 1.4182911
• 摩尔折射率: 110.385 cm^3
• 极化性: 41.8437 Å^3
• 极化表面积: 68.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.79
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7