1-(2-{[3-(1H-imidazol-1-yl)propyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 816665
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c1(c(nc(nc1)NCCCn1cncc1)C)C(=O)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCCCn1cncc1
• InChI: InChI=1S/C13H17N5O/c1-10-12(11(2)19)8-16-13(17-10)15-4-3-6-18-7-5-14-9-18/h5,7-9H,3-4,6H2,1-2H3,(H,15,16,17)
• InChIKey: QMDFYBDDRVOMRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[3-(1H-imidazol-1-yl)propyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[3-(imidazol-1-yl)propyl]amino}-4-methylpyrimidin-5-yl)ethanone
• 别名: 1-(2-{[3-(1H-imidazol-1-yl)propyl]amino}-4-methylpyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.066499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.67772657
• LogD (pH = 7.4): -0.21148783
• Log P: -0.14279605
• 摩尔折射率: 74.6623 cm^3
• 极化性: 27.051401 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 0.22
• LOG S: -2.3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6