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

• ChemBase编号: 646252
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c12n(nc(c1)CNc1c(c(ncc1)OC)C#N)CCN(C2)C1CCCCC1
• Canonical SMILES: N#Cc1c(ccnc1OC)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C20H26N6O/c1-27-20-18(12-21)19(7-8-22-20)23-13-15-11-17-14-25(9-10-26(17)24-15)16-5-3-2-4-6-16/h7-8,11,16H,2-6,9-10,13-14H2,1H3,(H,22,23)
• InChIKey: PXYYZRVQUYSKPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.941822
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.048056524
• LogD (pH = 7.4): 1.759372
• Log P: 2.2441826
• 摩尔折射率: 117.0524 cm^3
• 极化性: 39.72656 Å^3
• 极化表面积: 79.0 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: 3.01
• LOG S: -3.7
• 极化表面积: 79.0 Å^2
• 可自由旋转的化学键: 5