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

• ChemBase编号: 859441
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1ccc(CN2CCN(C(=O)C3CC3)CC2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)C)C1CC1
• InChI: InChI=1S/C21H26N4O2/c1-14-15(2)22-19(23-20(14)26)17-5-3-16(4-6-17)13-24-9-11-25(12-10-24)21(27)18-7-8-18/h3-6,18H,7-13H2,1-2H3,(H,22,23,26)
• InChIKey: ZKYVENRBMCDWDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.029615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47904232
• LogD (pH = 7.4): 1.6437551
• Log P: 1.7379206
• 摩尔折射率: 106.4596 cm^3
• 极化性: 40.17636 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.1
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4