({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl)[1-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 585138
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c12n(ncc1CN(C(c1ncccc1)C)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN(C(c1ccccn1)C)C
• InChI: InChI=1S/C17H21N5/c1-12-9-13(2)22-17(20-12)15(10-19-22)11-21(4)14(3)16-7-5-6-8-18-16/h5-10,14H,11H2,1-4H3
• InChIKey: JDABTACQOMMOSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl)[1-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl)[1-(pyridin-2-yl)ethyl]amine
• 别名: N-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-methyl-1-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8638091
• LogD (pH = 7.4): 2.00432
• Log P: 2.0823376
• 摩尔折射率: 98.4849 cm^3
• 极化性: 33.499104 Å^3
• 极化表面积: 46.32 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: 4
• 质子供体: 0
• Log P: 2.38
• LOG S: -1.08
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 4