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

• ChemBase编号: 790101
• 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)N1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1cn3c(n1)nccc3)nc[nH]2
• InChI: InChI=1S/C20H25N7O/c1-2-8-27-10-4-15-17(23-14-22-15)20(27)5-11-25(12-6-20)18(28)16-13-26-9-3-7-21-19(26)24-16/h3,7,9,13-14H,2,4-6,8,10-12H2,1H3,(H,22,23)
• InChIKey: LRHVGGYOQXRLKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955414
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1414611
• LogD (pH = 7.4): -0.60561746
• Log P: 0.044084426
• 摩尔折射率: 108.3956 cm^3
• 极化性: 40.076553 Å^3
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.51
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 3