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

• ChemBase编号: 340773
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C20H25N7O/c28-19(18-14-26-8-4-7-21-20(26)23-18)22-12-15-11-17-13-25(9-10-27(17)24-15)16-5-2-1-3-6-16/h4,7-8,11,14,16H,1-3,5-6,9-10,12-13H2,(H,22,28)
• InChIKey: JKHFOYQYCANTCT-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)imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.93

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.247289
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2033348
• LogD (pH = 7.4): 0.5056487
• Log P: 0.99041015
• 摩尔折射率: 118.8519 cm^3
• 极化性: 40.065754 Å^3
• 极化表面积: 80.35 Å^2