2-[({2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)methyl]-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 574789
• 分子式: C17H22N8O2
• 平均质量: 370.40898
• 单一同位素质量: 370.18657198
• SMILES: c12nc(oc1ncnc2NCc1nn2c(c1)CN(C(=O)N(C)C)CC2)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H22N8O2/c1-4-13-21-14-15(19-10-20-16(14)27-13)18-8-11-7-12-9-24(17(26)23(2)3)5-6-25(12)22-11/h7,10H,4-6,8-9H2,1-3H3,(H,18,19,20)
• InChIKey: AVFKLZJUZYJPIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)methyl]-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-[({2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)methyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]methyl}-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.405395
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.08124181
• LogD (pH = 7.4): -0.08097121
• Log P: -0.08096772
• 摩尔折射率: 111.1012 cm^3
• 极化性: 37.103252 Å^3
• 极化表面积: 105.21 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: 6
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.96
• 极化表面积: 105.21 Å^2
• 可自由旋转的化学键: 4