5-ethyl-1'-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 821075
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1nn3c(c1)nccc3)nc[nH]2
• InChI: InChI=1S/C19H23N7O/c1-2-25-9-4-14-17(22-13-21-14)19(25)5-10-24(11-6-19)18(27)15-12-16-20-7-3-8-26(16)23-15/h3,7-8,12-13H,2,4-6,9-11H2,1H3,(H,21,22)
• InChIKey: USNMYONWSUQPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5240681
• LogD (pH = 7.4): -0.06611905
• Log P: 0.36723974
• 摩尔折射率: 112.8556 cm^3
• 极化性: 38.220615 Å^3
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.52
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 2