N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 368418
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(c2nc(ncc2C)NCCCc2c(onc2C)C)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(NCCCc2c(C)noc2C)ncc1C
• InChI: InChI=1S/C17H22N6O/c1-11-8-19-17(21-16(11)14-9-20-23(4)10-14)18-7-5-6-15-12(2)22-24-13(15)3/h8-10H,5-7H2,1-4H3,(H,18,19,21)
• InChIKey: RCESYACALOGKEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[3-(3,5-dimethylisoxazol-4-yl)propyl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.464735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3271542
• LogD (pH = 7.4): 2.3288155
• Log P: 2.3288367
• 摩尔折射率: 106.7227 cm^3
• 极化性: 35.515842 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 1.78
• LOG S: -3.1
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6