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

• ChemBase编号: 522453
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1c(nccc1)N
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1cccnc1N)CC
• InChI: InChI=1S/C18H23N7O/c1-3-24(4-2)11-13-8-21-17-15(10-23-25(17)12-13)18(26)22-9-14-6-5-7-20-16(14)19/h5-8,10,12H,3-4,9,11H2,1-2H3,(H2,19,20)(H,22,26)
• InChIKey: XBGMQOQAGDDEBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.720269
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1301386
• LogD (pH = 7.4): -0.46646258
• Log P: 0.65463394
• 摩尔折射率: 113.2582 cm^3
• 极化性: 37.642376 Å^3
• 极化表面积: 101.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.98
• 极化表面积: 101.44 Å^2
• 可自由旋转的化学键: 7