5-{1-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1H-imidazol-2-yl}-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 580004
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(n(ccn1)CCCc1c(onc1C)C)c1cnc(nc1)N(C)C
• Canonical SMILES: CN(c1ncc(cn1)c1nccn1CCCc1c(C)noc1C)C
• InChI: InChI=1S/C17H22N6O/c1-12-15(13(2)24-21-12)6-5-8-23-9-7-18-16(23)14-10-19-17(20-11-14)22(3)4/h7,9-11H,5-6,8H2,1-4H3
• InChIKey: UKSUZJCQTMOPOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1H-imidazol-2-yl}-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-{1-[3-(dimethyl-1,2-oxazol-4-yl)propyl]imidazol-2-yl}-N,N-dimethylpyrimidin-2-amine
• 别名: 5-{1-[3-(3,5-dimethylisoxazol-4-yl)propyl]-1H-imidazol-2-yl}-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.692684
• LogD (pH = 7.4): 2.1090696
• Log P: 2.1197214
• 摩尔折射率: 105.2018 cm^3
• 极化性: 34.918877 Å^3
• 极化表面积: 72.87 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: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.54
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6