2,5-dimethyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 564215
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n12c(nc(cc1NC(Cc1ncccc1C)C)C)cc(n2)C
• Canonical SMILES: CC(Nc1cc(C)nc2n1nc(c2)C)Cc1ncccc1C
• InChI: InChI=1S/C17H21N5/c1-11-6-5-7-18-15(11)8-12(2)19-16-9-13(3)20-17-10-14(4)21-22(16)17/h5-7,9-10,12,19H,8H2,1-4H3
• InChIKey: QQQCKLNVCPJQFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-[1-methyl-2-(3-methyl-2-pyridinyl)ethyl]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): 1.755826
• LogD (pH = 7.4): 2.2214386
• Log P: 2.233064
• 摩尔折射率: 98.4966 cm^3
• 极化性: 32.95365 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: 3.0
• LOG S: -2.62
• 极化表面积: 55.11 Å^2
• 可自由旋转的化学键: 4