N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-5,7-dimethyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 328873
• 分子式: C26H25N5O2
• 平均质量: 439.509
• 单一同位素质量: 439.20082507
• SMILES: c12n(nc(c1)C(=O)N(Cc1cnccc1)Cc1ccc(cc1)OCC#CC)c(cc(n2)C)C
• Canonical SMILES: CC#CCOc1ccc(cc1)CN(C(=O)c1nn2c(c1)nc(cc2C)C)Cc1cccnc1
• InChI: InChI=1S/C26H25N5O2/c1-4-5-13-33-23-10-8-21(9-11-23)17-30(18-22-7-6-12-27-16-22)26(32)24-15-25-28-19(2)14-20(3)31(25)29-24/h6-12,14-16H,13,17-18H2,1-3H3
• InChIKey: YRVULMVTISQLAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-5,7-dimethyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-5,7-dimethyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[4-(2-butyn-1-yloxy)benzyl]-5,7-dimethyl-N-(3-pyridinylmethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7336078
• LogD (pH = 7.4): 3.8048532
• Log P: 3.8058624
• 摩尔折射率: 138.6271 cm^3
• 极化性: 47.666126 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.47
• LOG S: -5.75
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 8