1-(1'-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one

• ChemBase编号: 327809
• 分子式: C20H23N7O2
• 平均质量: 393.44232
• 单一同位素质量: 393.19132301
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CCC2(c3c([nH]cn3)CCN2C(=O)CC)CC1
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1nn3c(c1)nccc3)nc[nH]2
• InChI: InChI=1S/C20H23N7O2/c1-2-17(28)26-9-4-14-18(23-13-22-14)20(26)5-10-25(11-6-20)19(29)15-12-16-21-7-3-8-27(16)24-15/h3,7-8,12-13H,2,4-6,9-11H2,1H3,(H,22,23)
• InChIKey: ISYUXGWCRFIPTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1'-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one
• IUPAC传统名: 1-(1'-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)propan-1-one
• 别名: 5-propionyl-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: 12.349973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5166933
• LogD (pH = 7.4): -0.07423238
• Log P: -0.062138017
• 摩尔折射率: 117.0051 cm^3
• 极化性: 39.857834 Å^3
• 极化表面积: 99.49 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: -1.22
• LOG S: -2.34
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 2