5-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 759548
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)Cc1cc(=O)n2c([nH]1)cc(n2)C
• InChI: InChI=1S/C17H21N5O/c1-3-14-15-5-4-6-20(15)7-8-21(14)11-13-10-17(23)22-16(18-13)9-12(2)19-22/h4-6,9-10,14,18H,3,7-8,11H2,1-2H3
• InChIKey: WFRPQSGCPHPUSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-({1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 5-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methyl]-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -2.8
• 极化表面积: 58.33 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.69432235
• LogD (pH = 7.4): 1.7537448
• Log P: 1.8164529
• 摩尔折射率: 91.6274 cm^3
• 极化性: 33.70768 Å^3
• 极化表面积: 55.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.654973
• 质子受体: 4