N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 863041
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NC(Cn1cncc1)C(C)(C)C)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C18H24N6O/c1-12-8-16-20-14(9-13(2)24(16)22-12)17(25)21-15(18(3,4)5)10-23-7-6-19-11-23/h6-9,11,15H,10H2,1-5H3,(H,21,25)
• InChIKey: KLAYBADFINTYQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.248083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5014318
• LogD (pH = 7.4): 1.9659905
• Log P: 2.033069
• 摩尔折射率: 106.8709 cm^3
• 极化性: 36.22159 Å^3
• 极化表面积: 77.11 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: 1.74
• LOG S: -3.17
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5