5-{[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 625632
• 分子式: C19H24N6O4
• 平均质量: 400.43166
• 单一同位素质量: 400.18590328
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cnc([nH]c1=O)C)nc[nH]2
• InChI: InChI=1S/C19H24N6O4/c1-12-20-9-13(17(27)23-12)18(28)24-7-4-19(5-8-24)16-14(21-11-22-16)3-6-25(19)15(26)10-29-2/h9,11H,3-8,10H2,1-2H3,(H,21,22)(H,20,23,27)
• InChIKey: GCZISSFKVPPGGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[5-(2-methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{[5-(2-methoxyacetyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.010958
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0097013
• LogD (pH = 7.4): -2.576436
• Log P: -2.555042
• 摩尔折射率: 103.5978 cm^3
• 极化性: 39.340145 Å^3
• 极化表面积: 119.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.05
• LOG S: -1.68
• 极化表面积: 124.28 Å^2
• 可自由旋转的化学键: 3