2,8-dimethyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)quinoline-4-carboxamide

• ChemBase编号: 373247
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c12=NCCCn1c(cs2)CCNC(=O)c1c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)NCCc2csc3=NCCCn23)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H22N4OS/c1-13-5-3-6-16-17(11-14(2)23-18(13)16)19(25)21-9-7-15-12-26-20-22-8-4-10-24(15)20/h3,5-6,11-12H,4,7-10H2,1-2H3,(H,21,25)
• InChIKey: HMESLWWPBOYADN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)quinoline-4-carboxamide
• 别名: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-2,8-dimethyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.266643
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6619894
• LogD (pH = 7.4): 1.9173671
• Log P: 2.0336325
• 摩尔折射率: 107.6304 cm^3
• 极化性: 41.298946 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.02
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 4