6-(2-hydroxyethyl)-N-[(1-methylpiperidin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 682565
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c12c(cnn1cc(cn2)CCO)C(=O)NCC1CN(CCC1)C
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C16H23N5O2/c1-20-5-2-3-12(10-20)8-18-16(23)14-9-19-21-11-13(4-6-22)7-17-15(14)21/h7,9,11-12,22H,2-6,8,10H2,1H3,(H,18,23)
• InChIKey: LHYGCFCILIPTOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-hydroxyethyl)-N-[(1-methylpiperidin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-(2-hydroxyethyl)-N-[(1-methylpiperidin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-(2-hydroxyethyl)-N-[(1-methylpiperidin-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.815176
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3217344
• LogD (pH = 7.4): -1.6531931
• Log P: -0.22243598
• 摩尔折射率: 99.4899 cm^3
• 极化性: 33.16764 Å^3
• 极化表面积: 82.76 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: 5
• 质子供体: 2
• Log P: 0.07
• LOG S: -2.88
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 5