4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(3-propoxypropyl)pyrimidin-2-amine

• ChemBase编号: 643384
• 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)NCCCOCCC
• Canonical SMILES: CCCOCCCNc1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C15H23N5O/c1-4-9-21-10-5-7-16-15-17-8-6-14(18-15)13-11-20(3)19-12(13)2/h6,8,11H,4-5,7,9-10H2,1-3H3,(H,16,17,18)
• InChIKey: LQGXOHGTOKPDNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(3-propoxypropyl)pyrimidin-2-amine
• IUPAC传统名: 4-(1,3-dimethylpyrazol-4-yl)-N-(3-propoxypropyl)pyrimidin-2-amine
• 别名: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-N-(3-propoxypropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.625523
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6834259
• LogD (pH = 7.4): 1.6858886
• Log P: 1.6859201
• 摩尔折射率: 96.3027 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.15
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 8