5-(4,6-dimethoxypyrimidin-2-yl)-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 587327
• 分子式: C15H20N6O4
• 平均质量: 348.3571
• 单一同位素质量: 348.15460315
• SMILES: c1(nc(cc(n1)OC)OC)N1Cc2n(nc(c2)C(=O)NCCO)CC1
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)c1nc(OC)cc(n1)OC
• InChI: InChI=1S/C15H20N6O4/c1-24-12-8-13(25-2)18-15(17-12)20-4-5-21-10(9-20)7-11(19-21)14(23)16-3-6-22/h7-8,22H,3-6,9H2,1-2H3,(H,16,23)
• InChIKey: QXKGJUBIZAFRGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.018527
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.35868752
• LogD (pH = 7.4): 0.38072333
• Log P: 0.3810119
• 摩尔折射率: 101.9702 cm^3
• 极化性: 33.14483 Å^3
• 极化表面积: 114.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.72
• LOG S: -2.35
• 极化表面积: 114.63 Å^2
• 可自由旋转的化学键: 6