5-ethyl-N-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 670527
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(c1n(cnn1)CCOC)C)CC
• Canonical SMILES: COCCn1cnnc1C(Nc1cc(CC)nc2n1nc(c2C)C)C
• InChI: InChI=1S/C17H25N7O/c1-6-14-9-15(24-16(20-14)11(2)12(3)22-24)19-13(4)17-21-18-10-23(17)7-8-25-5/h9-10,13,19H,6-8H2,1-5H3
• InChIKey: SROGABYZWIVDCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1554966
• LogD (pH = 7.4): 1.1559167
• Log P: 1.155922
• 摩尔折射率: 109.6165 cm^3
• 极化性: 36.020702 Å^3
• 极化表面积: 82.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.25
• 极化表面积: 82.16 Å^2
• 可自由旋转的化学键: 7