N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 423349
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)C(n1nccc1)CC
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C15H21N5O2/c1-4-13(20-8-5-6-17-20)14(21)16-7-9-19-12(3)10-11(2)18-15(19)22/h5-6,8,10,13H,4,7,9H2,1-3H3,(H,16,21)
• InChIKey: YEPMYSPAZYHLPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-2-(pyrazol-1-yl)butanamide
• 别名: N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 15.105205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25089708
• LogD (pH = 7.4): 0.25100043
• Log P: 0.25100178
• 摩尔折射率: 95.0849 cm^3
• 极化性: 31.439167 Å^3
• 极化表面积: 79.59 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: -0.41
• LOG S: -2.37
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6