4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[3-(propan-2-yloxy)propyl]pyrimidin-2-amine

• ChemBase编号: 835566
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCCCOC(C)C
• Canonical SMILES: CC(OCCCNc1nccc(n1)c1cn(nc1C)C)C
• InChI: InChI=1S/C15H23N5O/c1-11(2)21-9-5-7-16-15-17-8-6-14(18-15)13-10-20(4)19-12(13)3/h6,8,10-11H,5,7,9H2,1-4H3,(H,16,17,18)
• InChIKey: HTFSFKAPMLPNJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-[3-(propan-2-yloxy)propyl]pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-(3-isopropoxypropyl)pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(3-isopropoxypropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.625511
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5774785
• LogD (pH = 7.4): 1.5799413
• Log P: 1.5799727
• 摩尔折射率: 96.1975 cm^3
• 极化性: 32.706882 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.97
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 7