N-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]pyridine-4-carboxamide

• ChemBase编号: 653558
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCNC(=O)c1ccncc1)C
• Canonical SMILES: Cc1cc(NCCNC(=O)c2ccncc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H20N6O/c1-11-10-15(23-16(21-11)12(2)13(3)22-23)19-8-9-20-17(24)14-4-6-18-7-5-14/h4-7,10,19H,8-9H2,1-3H3,(H,20,24)
• InChIKey: QGZXTRHGAGRFJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]pyridine-4-carboxamide
• IUPAC传统名: N-[2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]pyridine-4-carboxamide
• 别名: N-{2-[(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.156919
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6460892
• LogD (pH = 7.4): 0.6495243
• Log P: 0.6495683
• 摩尔折射率: 103.3521 cm^3
• 极化性: 34.03462 Å^3
• 极化表面积: 84.21 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: 4
• 质子供体: 2
• Log P: 1.43
• LOG S: -2.79
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 5