4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(propan-2-yloxy)pyrimidin-2-amine

• ChemBase编号: 543612
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: c1(c2nc(nc(c2)OC(C)C)N)c([nH]nc1C)C
• Canonical SMILES: CC(Oc1nc(N)nc(c1)c1c(C)n[nH]c1C)C
• InChI: InChI=1S/C12H17N5O/c1-6(2)18-10-5-9(14-12(13)15-10)11-7(3)16-17-8(11)4/h5-6H,1-4H3,(H,16,17)(H2,13,14,15)
• InChIKey: CUXNHWUHGDAWNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(propan-2-yloxy)pyrimidin-2-amine
• IUPAC传统名: 4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-isopropoxypyrimidin-2-amine
• 别名: 4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-isopropoxypyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.1891575
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7731043
• LogD (pH = 7.4): 1.7778945
• Log P: 1.7779559
• 摩尔折射率: 71.5056 cm^3
• 极化性: 27.168877 Å^3
• 极化表面积: 89.71 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: 2
• Log P: 2.46
• LOG S: -3.1
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 3