5-(2,5-dimethylpyrimidin-4-yl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 628862
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(nn2c(c1)CN(c1nc(ncc1C)C)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: Cc1ncc(c(n1)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C19H21N7O/c1-13-10-21-14(2)23-18(13)25-7-8-26-16(12-25)9-17(24-26)19(27)22-11-15-5-3-4-6-20-15/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,22,27)
• InChIKey: AGTGDRKXVDILCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,5-dimethylpyrimidin-4-yl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(2,5-dimethylpyrimidin-4-yl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-(2,5-dimethylpyrimidin-4-yl)-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.901381
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0464311
• LogD (pH = 7.4): 1.6863328
• Log P: 1.7055355
• 摩尔折射率: 114.0911 cm^3
• 极化性: 37.719475 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.71
• LOG S: -1.25
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4