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

• ChemBase编号: 345208
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(nn2c(c1)CN(c1nc(ncc1CC)C)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: CCc1cnc(nc1N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C20H23N7O/c1-3-15-11-22-14(2)24-19(15)26-8-9-27-17(13-26)10-18(25-27)20(28)23-12-16-6-4-5-7-21-16/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,23,28)
• InChIKey: CPWYEYMXBNKYNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-ethyl-2-methylpyrimidin-4-yl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(5-ethyl-2-methylpyrimidin-4-yl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-(5-ethyl-2-methylpyrimidin-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): 1.4987004
• LogD (pH = 7.4): 2.1083195
• Log P: 2.1257746
• 摩尔折射率: 118.6921 cm^3
• 极化性: 39.55518 Å^3
• 极化表面积: 88.83 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: 1
• Log P: 1.8
• LOG S: -2.19
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5