1-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea

• ChemBase编号: 673340
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: n12c(=O)c(cnc1scc2)NC(=O)N[C@H]1[C@H](OCc2ccccc2)CCC1
• Canonical SMILES: O=C(Nc1cnc2n(c1=O)ccs2)N[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C19H20N4O3S/c24-17-15(11-20-19-23(17)9-10-27-19)22-18(25)21-14-7-4-8-16(14)26-12-13-5-2-1-3-6-13/h1-3,5-6,9-11,14,16H,4,7-8,12H2,(H2,21,22,25)/t14-,16-/m1/s1
• InChIKey: BTFJIXSJYFYGDP-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea
• IUPAC传统名: 1-[(1R,2R)-2-(benzyloxy)cyclopentyl]-3-{5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}urea
• 别名: N-[(1R,2R)-2-(benzyloxy)cyclopentyl]-N'-(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)urea

理论计算性质

JChem

• Acid pKa: 12.351409
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3595834
• LogD (pH = 7.4): 2.3595793
• Log P: 2.3595836
• 摩尔折射率: 103.5959 cm^3
• 极化性: 39.68448 Å^3
• 极化表面积: 83.03 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: 4
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.53
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5