1-{4-[4-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)piperazin-1-yl]phenyl}ethan-1-one

• ChemBase编号: 614438
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1(nc(nc(c1C)CC)N)N1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H25N5O/c1-4-17-13(2)18(22-19(20)21-17)24-11-9-23(10-12-24)16-7-5-15(6-8-16)14(3)25/h5-8H,4,9-12H2,1-3H3,(H2,20,21,22)
• InChIKey: BODJPJYPCONQIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)piperazin-1-yl]phenyl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)piperazin-1-yl]phenyl}ethanone
• 别名: 1-{4-[4-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)piperazin-1-yl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.537783
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5292351
• LogD (pH = 7.4): 2.8389819
• Log P: 3.2433116
• 摩尔折射率: 103.3218 cm^3
• 极化性: 37.287674 Å^3
• 极化表面积: 75.35 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.27
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4