N-(2-methylpropyl)-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 375422
• 分子式: C17H23N3OS2
• 平均质量: 349.51402
• 单一同位素质量: 349.12825437
• SMILES: c12=NCCCn1c(CC(=O)N(Cc1cscc1)CC(C)C)cs2
• Canonical SMILES: CC(CN(C(=O)Cc1csc2=NCCCn12)Cc1cscc1)C
• InChI: InChI=1S/C17H23N3OS2/c1-13(2)9-19(10-14-4-7-22-11-14)16(21)8-15-12-23-17-18-5-3-6-20(15)17/h4,7,11-13H,3,5-6,8-10H2,1-2H3
• InChIKey: WTUOOLSNJZXAMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: N-(2-methylpropyl)-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}-N-(thiophen-3-ylmethyl)acetamide
• 别名: 2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-N-isobutyl-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1451744
• LogD (pH = 7.4): 2.3104544
• Log P: 2.3998132
• 摩尔折射率: 99.0091 cm^3
• 极化性: 37.38204 Å^3
• 极化表面积: 35.91 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: 2
• 质子供体: 0
• Log P: 3.41
• LOG S: -4.67
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 6