2,5-dimethyl-N-[1-(4-methylpyridin-2-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 577638
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n12c(nc(cc1NC(c1nccc(c1)C)CC)C)cc(n2)C
• Canonical SMILES: CCC(c1nccc(c1)C)Nc1cc(C)nc2n1nc(c2)C
• InChI: InChI=1S/C17H21N5/c1-5-14(15-8-11(2)6-7-18-15)20-17-9-12(3)19-16-10-13(4)21-22(16)17/h6-10,14,20H,5H2,1-4H3
• InChIKey: ITFOKGVNFWHMQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[1-(4-methylpyridin-2-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-[1-(4-methylpyridin-2-yl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-[1-(4-methyl-2-pyridinyl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6311224
• LogD (pH = 7.4): 2.6702392
• Log P: 2.6707628
• 摩尔折射率: 98.3963 cm^3
• 极化性: 33.026436 Å^3
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -2.59
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 4