3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}-1-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]urea

• ChemBase编号: 602162
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: n12c(=O)c(cnc1scc2)NC(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(Nc1cnc2n(c1=O)ccs2)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H21N5O2S/c25-17-15(13-21-19-24(17)11-12-27-19)22-18(26)20-8-4-10-23-9-3-6-14-5-1-2-7-16(14)23/h1-2,5,7,11-13H,3-4,6,8-10H2,(H2,20,22,26)
• InChIKey: UJXVDMCFOBXJPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.36305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8750887
• LogD (pH = 7.4): 2.1611655
• Log P: 2.1663673
• 摩尔折射率: 107.751 cm^3
• 极化性: 40.050617 Å^3
• 极化表面积: 77.04 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: 2
• Log P: 0.78
• LOG S: -2.66
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 5