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

• ChemBase编号: 547341
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1cn3c(n1)nccc3)nc[nH]2
• InChI: InChI=1S/C19H23N7O/c1-2-26-9-4-14-16(22-13-21-14)19(26)5-10-24(11-6-19)17(27)15-12-25-8-3-7-20-18(25)23-15/h3,7-8,12-13H,2,4-6,9-11H2,1H3,(H,21,22)
• InChIKey: FCVAUXCWUMZTAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-{imidazo[1,2-a]pyrimidine-2-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-{imidazo[1,2-a]pyrimidine-2-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-(imidazo[1,2-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): -2.3797872
• LogD (pH = 7.4): -0.9183852
• Log P: -0.47843796
• 摩尔折射率: 103.8716 cm^3
• 极化性: 38.23976 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: -0.26
• LOG S: -2.95
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 2