N-[(4,6-dimethylpyridin-2-yl)methyl]-N,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 708544
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: n12c(cc(nc1ccn2)C)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(c1cc(C)nc2n1ncc2)C
• InChI: InChI=1S/C16H19N5/c1-11-7-12(2)18-14(8-11)10-20(4)16-9-13(3)19-15-5-6-17-21(15)16/h5-9H,10H2,1-4H3
• InChIKey: FATYRBPTUJZGTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[(4,6-dimethyl-2-pyridinyl)methyl]-N,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.856739
• LogD (pH = 7.4): 2.2076898
• Log P: 2.2147417
• 摩尔折射率: 93.6132 cm^3
• 极化性: 31.187513 Å^3
• 极化表面积: 46.32 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.27
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 3