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

• ChemBase编号: 685222
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c1(nn2c(c1)CN(c1nc(c(cn1)C)N)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)c1ncc(c(n1)N)C)Nc1ccccc1
• InChI: InChI=1S/C18H19N7O/c1-12-10-20-18(22-16(12)19)24-7-8-25-14(11-24)9-15(23-25)17(26)21-13-5-3-2-4-6-13/h2-6,9-10H,7-8,11H2,1H3,(H,21,26)(H2,19,20,22)
• InChIKey: XDQMIMQKGDHTBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.548364
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3632088
• LogD (pH = 7.4): 2.3880892
• Log P: 2.494063
• 摩尔折射率: 113.738 cm^3
• 极化性: 36.33243 Å^3
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.48
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 3