6-[({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amino]-N-ethylpyridine-3-carboxamide

• ChemBase编号: 454044
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c12n(nc(c1)CNc1ncc(C(=O)NCC)cc1)CCN(C2)C1CCCCC1
• Canonical SMILES: CCNC(=O)c1ccc(nc1)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H30N6O/c1-2-22-21(28)16-8-9-20(23-13-16)24-14-17-12-19-15-26(10-11-27(19)25-17)18-6-4-3-5-7-18/h8-9,12-13,18H,2-7,10-11,14-15H2,1H3,(H,22,28)(H,23,24)
• InChIKey: GZJJAWSMBGTTGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amino]-N-ethylpyridine-3-carboxamide
• IUPAC传统名: 6-[({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amino]-N-ethylpyridine-3-carboxamide
• 别名: 6-{[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]amino}-N-ethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.634872
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.33311117
• LogD (pH = 7.4): 1.4904184
• Log P: 1.9768819
• 摩尔折射率: 123.5913 cm^3
• 极化性: 41.88788 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -4.06
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6