2-methoxy-1-(1'-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethan-1-one

• ChemBase编号: 751745
• 分子式: C21H30N6O2
• 平均质量: 398.5019
• 单一同位素质量: 398.24302423
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(Cc1cnc(nc1)C(C)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)Cc1cnc(nc1)C(C)C)nc[nH]2
• InChI: InChI=1S/C21H30N6O2/c1-15(2)20-22-10-16(11-23-20)12-26-8-5-21(6-9-26)19-17(24-14-25-19)4-7-27(21)18(28)13-29-3/h10-11,14-15H,4-9,12-13H2,1-3H3,(H,24,25)
• InChIKey: AXQRQMUFASRZBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(1'-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethan-1-one
• IUPAC传统名: 1-{1'-[(2-isopropylpyrimidin-5-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}-2-methoxyethanone
• 别名: 1'-[(2-isopropylpyrimidin-5-yl)methyl]-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349966
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9530683
• LogD (pH = 7.4): -0.099606656
• Log P: 0.22859718
• 摩尔折射率: 111.649 cm^3
• 极化性: 42.62777 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.48
• LOG S: -3.0
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 5