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

• ChemBase编号: 573059
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n12c(=O)c(NC(=O)N(C(c3cnccc3)CCCC)C)cnc1scc2
• Canonical SMILES: CCCCC(N(C(=O)Nc1cnc2n(c1=O)ccs2)C)c1cccnc1
• InChI: InChI=1S/C18H21N5O2S/c1-3-4-7-15(13-6-5-8-19-11-13)22(2)17(25)21-14-12-20-18-23(16(14)24)9-10-26-18/h5-6,8-12,15H,3-4,7H2,1-2H3,(H,21,25)
• InChIKey: JDCMCFZCPSQYNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2023318
• LogD (pH = 7.4): 2.26994
• Log P: 2.2708972
• 摩尔折射率: 101.9546 cm^3
• 极化性: 38.8144 Å^3
• 极化表面积: 77.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -2.06
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 6