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

• ChemBase编号: 842347
• 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(c1nc(nc(c1)CCC)C)CC2
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)COC
• InChI: InChI=1S/C21H30N6O2/c1-4-5-16-12-18(25-15(2)24-16)26-10-7-21(8-11-26)20-17(22-14-23-20)6-9-27(21)19(28)13-29-3/h12,14H,4-11,13H2,1-3H3,(H,22,23)
• InChIKey: DWDOVHKKYRWPNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349956
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.55801594
• LogD (pH = 7.4): 1.0980713
• Log P: 1.2097011
• 摩尔折射率: 112.4664 cm^3
• 极化性: 42.171482 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: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.27
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 5