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

• ChemBase编号: 759357
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(OCC1)CCN)CC
• Canonical SMILES: NCCC1OCCN(C1)c1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C16H25N5O/c1-4-13-9-15(20-7-8-22-14(10-20)5-6-17)21-16(18-13)11(2)12(3)19-21/h9,14H,4-8,10,17H2,1-3H3
• InChIKey: XEXHUHPTRXYXKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5912789
• LogD (pH = 7.4): -1.1224478
• Log P: 1.4312476
• 摩尔折射率: 97.8665 cm^3
• 极化性: 33.189682 Å^3
• 极化表面积: 68.68 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: 1
• Log P: 1.35
• LOG S: -1.56
• 极化表面积: 68.68 Å^2
• 可自由旋转的化学键: 4