3-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}-1-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}urea

• ChemBase编号: 591246
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: n12c(=O)c(cnc1scc2)NC(=O)NCC1CN(c2ncccc2)CCC1
• Canonical SMILES: O=C(Nc1cnc2n(c1=O)ccs2)NCC1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C18H20N6O2S/c25-16-14(11-21-18-24(16)8-9-27-18)22-17(26)20-10-13-4-3-7-23(12-13)15-5-1-2-6-19-15/h1-2,5-6,8-9,11,13H,3-4,7,10,12H2,(H2,20,22,26)
• InChIKey: ARQRPFWBPPVIAU-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-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}urea
• IUPAC传统名: 3-{5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}-1-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}urea
• 别名: N-(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)-N'-[(1-pyridin-2-ylpiperidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.36177
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6262819
• LogD (pH = 7.4): 1.464935
• Log P: 1.5090545
• 摩尔折射率: 105.2828 cm^3
• 极化性: 39.250443 Å^3
• 极化表面积: 89.93 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: 4
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.82
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 4