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

• ChemBase编号: 676164
• 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(cc1N(Cc1n(cnn1)CCOC)C)CC
• Canonical SMILES: COCCn1cnnc1CN(c1cc(CC)nc2n1nc(c2C)C)C
• InChI: InChI=1S/C17H25N7O/c1-6-14-9-16(24-17(19-14)12(2)13(3)21-24)22(4)10-15-20-18-11-23(15)7-8-25-5/h9,11H,6-8,10H2,1-5H3
• InChIKey: ZXSURSLKUXNSRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2219957
• LogD (pH = 7.4): 1.2224181
• Log P: 1.2224236
• 摩尔折射率: 109.3574 cm^3
• 极化性: 36.02055 Å^3
• 极化表面积: 73.37 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: 0
• Log P: 1.72
• LOG S: -3.17
• 极化表面积: 73.37 Å^2
• 可自由旋转的化学键: 7