1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 544493
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n2c(nc1C)cccc2)CC(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C21H26N6O/c1-15-17(27-9-4-3-5-18(27)24-15)13-19(28)26-11-7-21(8-12-26)20-16(22-14-23-20)6-10-25(21)2/h3-5,9,14H,6-8,10-13H2,1-2H3,(H,22,23)
• InChIKey: VEQIELBMTFUCBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 5-methyl-1'-[(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.715026
• LogD (pH = 7.4): -0.61428314
• Log P: -0.23730505
• 摩尔折射率: 109.1622 cm^3
• 极化性: 41.07107 Å^3
• 极化表面积: 69.53 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: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.98
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 2