2-[({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl)amino]-N,N-dimethylpropanamide

• ChemBase编号: 651562
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c12n(ncc1CN(C(C(=O)N(C)C)C)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN(C(C(=O)N(C)C)C)C
• InChI: InChI=1S/C15H23N5O/c1-10-7-11(2)20-14(17-10)13(8-16-20)9-19(6)12(3)15(21)18(4)5/h7-8,12H,9H2,1-6H3
• InChIKey: WYAAZDIOLJBBEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.66621894
• LogD (pH = 7.4): 0.5233166
• Log P: 0.61245793
• 摩尔折射率: 94.2516 cm^3
• 极化性: 31.538004 Å^3
• 极化表面积: 53.74 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: 1.74
• LOG S: -2.8
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 4