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

• ChemBase编号: 340634
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1c(=O)[nH]cnc1)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1cnc[nH]c1=O)nc[nH]2)C
• InChI: InChI=1S/C19H26N6O2/c1-13(2)10-25-6-3-15-16(22-12-21-15)19(25)4-7-24(8-5-19)18(27)14-9-20-11-23-17(14)26/h9,11-13H,3-8,10H2,1-2H3,(H,21,22)(H,20,23,26)
• InChIKey: BXGFQMDNYXWTOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.220336
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.99277
• LogD (pH = 7.4): -1.4289674
• Log P: -0.69912636
• 摩尔折射率: 102.1269 cm^3
• 极化性: 38.796757 Å^3
• 极化表面积: 93.69 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: 5
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.62
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3