N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 639958
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: O=C(Cn1ccc(=O)[nH]c1=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H26N6O3/c26-17-6-7-24(19(28)21-17)13-18(27)20-11-14-10-16-12-23(8-9-25(16)22-14)15-4-2-1-3-5-15/h6-7,10,15H,1-5,8-9,11-13H2,(H,20,27)(H,21,26,28)
• InChIKey: PLMJSVQUIZZEJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.750752
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2076926
• LogD (pH = 7.4): -0.5006227
• Log P: -0.01394963
• 摩尔折射率: 114.1287 cm^3
• 极化性: 39.304142 Å^3
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.75
• 极化表面积: 105.02 Å^2
• 可自由旋转的化学键: 5