5-oxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

• ChemBase编号: 735839
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n12c(=O)c(cnc1scc2)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1cnc2n(c1=O)ccs2)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H20N4O2S/c24-17(15-13-21-19-23(18(15)25)11-12-26-19)20-8-4-10-22-9-3-6-14-5-1-2-7-16(14)22/h1-2,5,7,11-13H,3-4,6,8-10H2,(H,20,24)
• InChIKey: YOXGHJUKAJTBSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.159569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.05407
• LogD (pH = 7.4): 2.3401737
• Log P: 2.345372
• 摩尔折射率: 103.9021 cm^3
• 极化性: 38.90579 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.24
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5