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

• ChemBase编号: 608039
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: c12n(nc(c1)C(=O)N1CCC3(c4c([nH]cn4)CCN3CC)CC1)c(cc(n2)C)C
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1nn3c(c1)nc(cc3C)C)nc[nH]2
• InChI: InChI=1S/C21H27N7O/c1-4-27-8-5-16-19(23-13-22-16)21(27)6-9-26(10-7-21)20(29)17-12-18-24-14(2)11-15(3)28(18)25-17/h11-13H,4-10H2,1-3H3,(H,22,23)
• InChIKey: JQNKCTJUUHKANX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-5-ethyl-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): -1.1933061
• LogD (pH = 7.4): 0.26470396
• Log P: 0.69817126
• 摩尔折射率: 122.5968 cm^3
• 极化性: 41.741325 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: 0.15
• LOG S: -3.51
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 2