1-{2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-(thian-4-yl)piperazine

• ChemBase编号: 860338
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(n2c(nc1C)ccc(c2)C)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1c(C)nc2n1cc(C)cc2)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H26N4OS/c1-14-3-4-17-20-15(2)18(23(17)13-14)19(24)22-9-7-21(8-10-22)16-5-11-25-12-6-16/h3-4,13,16H,5-12H2,1-2H3
• InChIKey: IHUQFQDJCYERQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-{2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-(thian-4-yl)piperazine
• 别名: 2,6-dimethyl-3-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9365065
• LogD (pH = 7.4): 0.8428902
• Log P: 1.3221143
• 摩尔折射率: 104.8216 cm^3
• 极化性: 39.358276 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.68
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2