6-(2-{[ethyl(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 534911
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n12c(=O)c(C(=O)N3Cc4n(nc(c4)CN(CC)C)CC3)c[nH]c1cc(n2)C
• Canonical SMILES: CCN(Cc1nn2c(c1)CN(CC2)C(=O)c1c[nH]c2n(c1=O)nc(c2)C)C
• InChI: InChI=1S/C18H23N7O2/c1-4-22(3)10-13-8-14-11-23(5-6-24(14)21-13)17(26)15-9-19-16-7-12(2)20-25(16)18(15)27/h7-9,19H,4-6,10-11H2,1-3H3
• InChIKey: LVEULLUTTUTLNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-{[ethyl(methyl)amino]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-(2-{[ethyl(methyl)amino]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl)-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 6-{[2-{[ethyl(methyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]carbonyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.880213
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.196842
• LogD (pH = 7.4): -0.5811623
• Log P: -0.2549247
• 摩尔折射率: 113.3019 cm^3
• 极化性: 37.821556 Å^3
• 极化表面积: 88.29 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: 5
• 质子供体: 1
• Log P: -1.53
• LOG S: -1.9
• 极化表面积: 91.53 Å^2
• 可自由旋转的化学键: 4