5-({5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)pyridine-2,4-diol

• ChemBase编号: 442222
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)c1c(cc(nc1)O)O)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1cnc(cc1O)O)nc[nH]2
• InChI: InChI=1S/C19H25N5O3/c1-2-6-24-7-3-14-17(22-12-21-14)19(24)4-8-23(9-5-19)18(27)13-11-20-16(26)10-15(13)25/h10-12H,2-9H2,1H3,(H,21,22)(H2,20,25,26)
• InChIKey: KUBYZWVRGPTCHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.954131
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.9673216
• LogD (pH = 7.4): 0.5382611
• Log P: 0.852775
• 摩尔折射率: 102.1544 cm^3
• 极化性: 38.32862 Å^3
• 极化表面积: 105.58 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: 3
• Log P: -1.77
• LOG S: -1.71
• 极化表面积: 105.58 Å^2
• 可自由旋转的化学键: 3