2-{4-[(4-acetylpiperazin-1-yl)methyl]phenyl}-5,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 766731
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1ccc(CN2CCN(C(=O)C)CC2)cc1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C19H24N4O2/c1-13-14(2)20-18(21-19(13)25)17-6-4-16(5-7-17)12-22-8-10-23(11-9-22)15(3)24/h4-7H,8-12H2,1-3H3,(H,20,21,25)
• InChIKey: LESNHHOWWFATTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-acetylpiperazin-1-yl)methyl]phenyl}-5,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{4-[(4-acetylpiperazin-1-yl)methyl]phenyl}-5,6-dimethyl-3H-pyrimidin-4-one
• 别名: 2-{4-[(4-acetylpiperazin-1-yl)methyl]phenyl}-5,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.030662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46017668
• LogD (pH = 7.4): 0.82881576
• Log P: 0.95812434
• 摩尔折射率: 99.0604 cm^3
• 极化性: 37.22199 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.61
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3