5-{1-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1H-1,2,3-triazol-4-yl}-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 447294
• 分子式: C15H20N8O
• 平均质量: 328.3723
• 单一同位素质量: 328.1760073
• SMILES: n1(nnc(c1)c1cnc(nc1)N(C)C)C(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)n1nnc(c1)c1cnc(nc1)N(C)C
• InChI: InChI=1S/C15H20N8O/c1-21(2)15-16-7-11(8-17-15)12-9-23(20-19-12)14(10-24-4)13-5-6-18-22(13)3/h5-9,14H,10H2,1-4H3
• InChIKey: NOXQHNMVSIKYIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1H-1,2,3-triazol-4-yl}-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-{1-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1,2,3-triazol-4-yl}-N,N-dimethylpyrimidin-2-amine
• 别名: 5-{1-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1H-1,2,3-triazol-4-yl}-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.0014207
• LogD (pH = 7.4): 1.0017469
• Log P: 1.0017511
• 摩尔折射率: 113.2287 cm^3
• 极化性: 34.559143 Å^3
• 极化表面积: 86.78 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: 6
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.13
• 极化表面积: 86.78 Å^2
• 可自由旋转的化学键: 6