({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl)[2-(morpholin-4-yl)propyl]amine

• ChemBase编号: 778266
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c12n(ncc1CN(CC(N1CCOCC1)C)C)c(cc(n2)C)C
• Canonical SMILES: CN(Cc1cnn2c1nc(C)cc2C)CC(N1CCOCC1)C
• InChI: InChI=1S/C17H27N5O/c1-13-9-14(2)22-17(19-13)16(10-18-22)12-20(4)11-15(3)21-5-7-23-8-6-21/h9-10,15H,5-8,11-12H2,1-4H3
• InChIKey: BWZNBXAIVIPWFB-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)[2-(morpholin-4-yl)propyl]amine
• IUPAC传统名: ({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)(methyl)[2-(morpholin-4-yl)propyl]amine
• 别名: N-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-methyl-2-morpholin-4-ylpropan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6186134
• LogD (pH = 7.4): 0.16436793
• Log P: 1.14202
• 摩尔折射率: 103.5699 cm^3
• 极化性: 35.49937 Å^3
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.83
• LOG S: -1.22
• 极化表面积: 45.9 Å^2
• 可自由旋转的化学键: 5