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

• ChemBase编号: 344825
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1cnc3n(c1C)ncc3)nc[nH]2
• InChI: InChI=1S/C20H25N7O/c1-3-26-9-5-16-18(23-13-22-16)20(26)6-10-25(11-7-20)19(28)15-12-21-17-4-8-24-27(17)14(15)2/h4,8,12-13H,3,5-7,9-11H2,1-2H3,(H,22,23)
• InChIKey: NFUXOHSZZAGFBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7547694
• LogD (pH = 7.4): -0.28200492
• Log P: 0.18095075
• 摩尔折射率: 118.3773 cm^3
• 极化性: 39.975086 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: 0.38
• LOG S: -2.29
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 2