N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 430588
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: n1(nc(cc1C)C)C(CNC(=O)Cn1c(=O)nccc1)C
• Canonical SMILES: O=C(Cn1cccnc1=O)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C14H19N5O2/c1-10-7-11(2)19(17-10)12(3)8-16-13(20)9-18-6-4-5-15-14(18)21/h4-7,12H,8-9H2,1-3H3,(H,16,20)
• InChIKey: CRYJVJDFRQWSQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.138186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.553714
• LogD (pH = 7.4): -0.5509614
• Log P: -0.55092615
• 摩尔折射率: 89.9314 cm^3
• 极化性: 29.452438 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.34
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5