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

• ChemBase编号: 363047
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c12n(ncc1CN1CC(OCC1)CCNC(=O)C)c(cc(n2)C)C
• Canonical SMILES: CC(=O)NCCC1OCCN(C1)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C17H25N5O2/c1-12-8-13(2)22-17(20-12)15(9-19-22)10-21-6-7-24-16(11-21)4-5-18-14(3)23/h8-9,16H,4-7,10-11H2,1-3H3,(H,18,23)
• InChIKey: WMANXYWLWWIJCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)morpholin-2-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[4-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)morpholin-2-yl]ethyl}acetamide
• 别名: N-(2-{4-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]morpholin-2-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.308016
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.88405323
• LogD (pH = 7.4): -0.1750583
• Log P: -0.15160997
• 摩尔折射率: 103.0612 cm^3
• 极化性: 35.19881 Å^3
• 极化表面积: 71.76 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: 1
• Log P: -0.66
• LOG S: -2.36
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 5