N'-(2-methylphenyl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)propanediamide

• ChemBase编号: 859440
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c12=NCCCn1c(cs2)CCNC(=O)CC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(CC(=O)Nc1ccccc1C)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C18H22N4O2S/c1-13-5-2-3-6-15(13)21-17(24)11-16(23)19-9-7-14-12-25-18-20-8-4-10-22(14)18/h2-3,5-6,12H,4,7-11H2,1H3,(H,19,23)(H,21,24)
• InChIKey: QBYIOXCGVGIZPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-methylphenyl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)propanediamide
• IUPAC传统名: N'-(2-methylphenyl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)propanediamide
• 别名: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-N'-(2-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.187254
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15041083
• LogD (pH = 7.4): 1.1007509
• Log P: 1.2169635
• 摩尔折射率: 103.0685 cm^3
• 极化性: 38.017925 Å^3
• 极化表面积: 73.8 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: 3
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.16
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 6