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

• ChemBase编号: 568450
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c12n(nc(c1C(=O)NC(Cn1cncc1)C(C)(C)C)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(C(=O)NC(C(C)(C)C)Cn1ccnc1)c(n2)C
• InChI: InChI=1S/C19H26N6O/c1-12-9-13(2)25-17(21-12)16(14(3)23-25)18(26)22-15(19(4,5)6)10-24-8-7-20-11-24/h7-9,11,15H,10H2,1-6H3,(H,22,26)
• InChIKey: URAJHUHKWJMHRS-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]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.978556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2470891
• LogD (pH = 7.4): 1.7115111
• Log P: 1.7785887
• 摩尔折射率: 111.8344 cm^3
• 极化性: 37.984287 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: 2.94
• LOG S: -4.29
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5