3-(4-methyl-1,3-thiazol-5-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)propanamide

• ChemBase编号: 638313
• 分子式: C15H20N4OS2
• 平均质量: 336.4755
• 单一同位素质量: 336.10785328
• SMILES: c12=NCCCn1c(cs2)CCNC(=O)CCc1c(ncs1)C
• Canonical SMILES: Cc1ncsc1CCC(=O)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C15H20N4OS2/c1-11-13(22-10-18-11)3-4-14(20)16-7-5-12-9-21-15-17-6-2-8-19(12)15/h9-10H,2-8H2,1H3,(H,16,20)
• InChIKey: IJQSJYMOQPYCAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)propanamide
• 别名: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.361756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.78918505
• LogD (pH = 7.4): 0.4623065
• Log P: 0.5785227
• 摩尔折射率: 92.4668 cm^3
• 极化性: 34.608707 Å^3
• 极化表面积: 57.59 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: 1
• Log P: 0.4
• LOG S: -2.0
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 6