N-(butan-2-yl)-2,7-dimethyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 736571
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N(Cc1cnccc1)C(CC)C)C
• Canonical SMILES: CCC(N(C(=O)c1cc(C)n2c(n1)cc(n2)C)Cc1cccnc1)C
• InChI: InChI=1S/C19H23N5O/c1-5-14(3)23(12-16-7-6-8-20-11-16)19(25)17-10-15(4)24-18(21-17)9-13(2)22-24/h6-11,14H,5,12H2,1-4H3
• InChIKey: DPETZNQULUTFNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-2,7-dimethyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: 2,7-dimethyl-N-(pyridin-3-ylmethyl)-N-(sec-butyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-(sec-butyl)-2,7-dimethyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3980126
• LogD (pH = 7.4): 2.4694412
• Log P: 2.470453
• 摩尔折射率: 108.1617 cm^3
• 极化性: 36.652706 Å^3
• 极化表面积: 63.39 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: 0
• Log P: 2.45
• LOG S: -2.45
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 5