2-({imidazo[1,2-a]pyrimidin-2-ylformamido}methyl)-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 663606
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1cn2c(n1)nccc2)N(C)C
• InChI: InChI=1S/C17H20N8O2/c1-22(2)17(27)24-6-7-25-13(10-24)8-12(21-25)9-19-15(26)14-11-23-5-3-4-18-16(23)20-14/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,19,26)
• InChIKey: GCNFXJJECGWSOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({imidazo[1,2-a]pyrimidin-2-ylformamido}methyl)-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-({imidazo[1,2-a]pyrimidin-2-ylformamido}methyl)-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: N-({5-[(dimethylamino)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.247214
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.468199
• LogD (pH = 7.4): -1.46816
• Log P: -1.4681594
• 摩尔折射率: 110.579 cm^3
• 极化性: 36.247066 Å^3
• 极化表面积: 100.66 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: 5
• 质子供体: 1
• Log P: -0.94
• LOG S: -2.39
• 极化表面积: 100.66 Å^2
• 可自由旋转的化学键: 3