N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide

• ChemBase编号: 708193
• 分子式: C18H25N3O2S2
• 平均质量: 379.54
• 单一同位素质量: 379.13881906
• SMILES: c12=NCCCn1c(CC(=O)N(Cc1sc(cc1)C)C(CO)CC)cs2
• Canonical SMILES: CCC(N(C(=O)Cc1csc2=NCCCn12)Cc1ccc(s1)C)CO
• InChI: InChI=1S/C18H25N3O2S2/c1-3-14(11-22)21(10-16-6-5-13(2)25-16)17(23)9-15-12-24-18-19-7-4-8-20(15)18/h5-6,12,14,22H,3-4,7-11H2,1-2H3
• InChIKey: RUFRBKKQQGIXQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetamide
• 别名: 2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)-N-[1-(hydroxymethyl)propyl]-N-[(5-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.0943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92816955
• LogD (pH = 7.4): 2.0934472
• Log P: 2.1828055
• 摩尔折射率: 105.3404 cm^3
• 极化性: 39.781944 Å^3
• 极化表面积: 56.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.57
• 极化表面积: 56.14 Å^2
• 可自由旋转的化学键: 7