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

• ChemBase编号: 770171
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: c12n(nc(c1)CNC(=O)c1cnc(nc1)NCC)CCN(C2)C1CCCCC1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C20H29N7O/c1-2-21-20-23-11-15(12-24-20)19(28)22-13-16-10-18-14-26(8-9-27(18)25-16)17-6-4-3-5-7-17/h10-12,17H,2-9,13-14H2,1H3,(H,22,28)(H,21,23,24)
• InChIKey: MVGUILQGOPUGBW-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-(ethylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(ethylamino)pyrimidine-5-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.523408
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.83845013
• LogD (pH = 7.4): 0.8706097
• Log P: 1.3553724
• 摩尔折射率: 122.045 cm^3
• 极化性: 41.0119 Å^3
• 极化表面积: 87.97 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: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.9
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 6