3-{[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase编号: 490460
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12n(nc(c1)C(=O)N1CCC(CC1)OCc1cnccc1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C20H23N5O2/c1-14-10-15(2)25-19(22-14)11-18(23-25)20(26)24-8-5-17(6-9-24)27-13-16-4-3-7-21-12-16/h3-4,7,10-12,17H,5-6,8-9,13H2,1-2H3
• InChIKey: LUYKNYPKYJFYKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 5,7-dimethyl-2-{[4-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0755802
• LogD (pH = 7.4): 1.1349082
• Log P: 1.1357336
• 摩尔折射率: 112.9458 cm^3
• 极化性: 38.47473 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.19
• LOG S: -2.04
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4