6-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase编号: 629722
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12c(cnn1cc(cn2)CN1CCC(CC1)OCc1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cnn2c1ncc(c2)CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C19H21N5O3/c25-19(26)17-10-22-24-12-14(9-21-18(17)24)11-23-7-4-16(5-8-23)27-13-15-3-1-2-6-20-15/h1-3,6,9-10,12,16H,4-5,7-8,11,13H2,(H,25,26)
• InChIKey: BYLPCRRGULSNJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC传统名: 6-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• 别名: 6-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2091527
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9291847
• LogD (pH = 7.4): -2.0365963
• Log P: -1.9269714
• 摩尔折射率: 109.9815 cm^3
• 极化性: 37.826435 Å^3
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.5
• LOG S: -0.15
• 极化表面积: 92.85 Å^2
• 可自由旋转的化学键: 6