2,3-dimethyl-N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 578791
• 分子式: C21H25N7
• 平均质量: 375.4701
• 单一同位素质量: 375.21714384
• SMILES: n12c(nc(cc1NC(c1ncnn1C)C(C)C)c1ccccc1)c(c(n2)C)C
• Canonical SMILES: CC(C(c1ncnn1C)Nc1cc(nc2n1nc(c2C)C)c1ccccc1)C
• InChI: InChI=1S/C21H25N7/c1-13(2)19(21-22-12-23-27(21)5)25-18-11-17(16-9-7-6-8-10-16)24-20-14(3)15(4)26-28(18)20/h6-13,19,25H,1-5H3
• InChIKey: GDDQGEZDZIHWKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,3-dimethyl-N-[2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,3-dimethyl-N-[2-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8878365
• LogD (pH = 7.4): 3.8881445
• Log P: 3.8881485
• 摩尔折射率: 133.1242 cm^3
• 极化性: 42.647743 Å^3
• 极化表面积: 72.93 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: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.93
• 极化表面积: 72.93 Å^2
• 可自由旋转的化学键: 5