N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 853598
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c12n(nc(c1)CNC(=O)c1cnc(nc1)CC)CCN(C2)C1CCCCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C20H28N6O/c1-2-19-21-11-15(12-22-19)20(27)23-13-16-10-18-14-25(8-9-26(18)24-16)17-6-4-3-5-7-17/h10-12,17H,2-9,13-14H2,1H3,(H,23,27)
• InChIKey: FODMABRFNDITHG-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-ethylpyrimidine-5-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-ethylpyrimidine-5-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-ethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.004382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42443046
• LogD (pH = 7.4): 1.2903746
• Log P: 1.7752147
• 摩尔折射率: 116.4079 cm^3
• 极化性: 39.789055 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 1.33
• LOG S: -3.02
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5