1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 829864
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c12n(c(CC(=O)N3CCC4(c5c([nH]cn5)CCN4C)CC3)cn1)cccc2C
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCc1c2nc[nH]1)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C21H26N6O/c1-15-4-3-8-27-16(13-22-20(15)27)12-18(28)26-10-6-21(7-11-26)19-17(23-14-24-19)5-9-25(21)2/h3-4,8,13-14H,5-7,9-12H2,1-2H3,(H,23,24)
• InChIKey: PAZOPZJAOHEUAO-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-{8-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-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 5-methyl-1'-[(8-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: 12.955621
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4067323
• LogD (pH = 7.4): -0.25773442
• Log P: 0.14474617
• 摩尔折射率: 109.6119 cm^3
• 极化性: 41.069336 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