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

• ChemBase编号: 607967
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCCNC(=O)c1cnccc1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C17H18N6O2/c1-11-8-15-21-14(9-12(2)23(15)22-11)17(25)20-7-6-19-16(24)13-4-3-5-18-10-13/h3-5,8-10H,6-7H2,1-2H3,(H,19,24)(H,20,25)
• InChIKey: YEMZVYYLPFSEHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl}formamido)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-({2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl}formamido)ethyl]pyridine-3-carboxamide
• 别名: 2,7-dimethyl-N-{2-[(pyridin-3-ylcarbonyl)amino]ethyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.663855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.09714388
• LogD (pH = 7.4): 0.10236831
• Log P: 0.102435604
• 摩尔折射率: 103.0251 cm^3
• 极化性: 34.017944 Å^3
• 极化表面积: 101.28 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: 0.38
• LOG S: -1.99
• 极化表面积: 101.28 Å^2
• 可自由旋转的化学键: 5