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

• ChemBase编号: 738797
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1CCC2(c3c([nH]cn3)CCN2C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cn3c(n1)nccc3)nc[nH]2
• InChI: InChI=1S/C19H21N7O2/c1-13(27)26-8-3-14-16(22-12-21-14)19(26)4-9-24(10-5-19)17(28)15-11-25-7-2-6-20-18(25)23-15/h2,6-7,11-12H,3-5,8-10H2,1H3,(H,21,22)
• InChIKey: ASXSLSKRJJFXGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1'-{imidazo[1,2-a]pyrimidine-2-carbonyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethan-1-one
• IUPAC传统名: 1-(1'-{imidazo[1,2-a]pyrimidine-2-carbonyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethanone
• 别名: 5-acetyl-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: 12.349975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.06292
• LogD (pH = 7.4): -1.6204462
• Log P: -1.6083516
• 摩尔折射率: 103.3942 cm^3
• 极化性: 38.044807 Å^3
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.25
• LOG S: -2.21
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 1