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

• ChemBase编号: 772304
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1CC(OCc2ncccc2)CCC1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C20H23N5O2/c1-14-10-19-22-18(11-15(2)25(19)23-14)20(26)24-9-5-7-17(12-24)27-13-16-6-3-4-8-21-16/h3-4,6,8,10-11,17H,5,7,9,12-13H2,1-2H3
• InChIKey: XLTDUIWOAFNDFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 2,7-dimethyl-5-{[3-(2-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): 1.6662804
• LogD (pH = 7.4): 1.6745026
• Log P: 1.6746085
• 摩尔折射率: 112.2028 cm^3
• 极化性: 38.472427 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: 0.53
• LOG S: -1.02
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 4