2,7-dimethyl-N-{2-[(pyridin-3-yl)amino]ethyl}pyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 533981
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCCNc1cnccc1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C16H18N6O/c1-11-8-15-20-14(9-12(2)22(15)21-11)16(23)19-7-6-18-13-4-3-5-17-10-13/h3-5,8-10,18H,6-7H2,1-2H3,(H,19,23)
• InChIKey: RDTDAUVLXIFVJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.161931
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2242481
• LogD (pH = 7.4): 0.4955134
• Log P: 0.50089735
• 摩尔折射率: 99.2438 cm^3
• 极化性: 32.289825 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: -0.3
• LOG S: -2.52
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 5