5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-2-ethylpyrimidine

• ChemBase编号: 622498
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: n1(C2CN(C(=O)c3cnc(nc3)CC)C2)nc(cc1C)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C15H19N5O/c1-4-14-16-6-12(7-17-14)15(21)19-8-13(9-19)20-11(3)5-10(2)18-20/h5-7,13H,4,8-9H2,1-3H3
• InChIKey: RUJVPXAYHVEOJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-2-ethylpyrimidine
• IUPAC传统名: 5-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]-2-ethylpyrimidine
• 别名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}-2-ethylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8317238
• LogD (pH = 7.4): 0.83439684
• Log P: 0.834431
• 摩尔折射率: 91.2802 cm^3
• 极化性: 29.724642 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.48
• LOG S: -1.69
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3