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

• ChemBase编号: 603619
• 分子式: C14H18N4OS2
• 平均质量: 322.44892
• 单一同位素质量: 322.09220322
• SMILES: c12=NCCCn1c(CC(=O)N(Cc1nc(cs1)C)C)cs2
• Canonical SMILES: O=C(N(Cc1scc(n1)C)C)Cc1csc2=NCCCn12
• InChI: InChI=1S/C14H18N4OS2/c1-10-8-20-12(16-10)7-17(2)13(19)6-11-9-21-14-15-4-3-5-18(11)14/h8-9H,3-7H2,1-2H3
• InChIKey: BMFADGYKYOVYOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0163901
• LogD (pH = 7.4): 0.14903623
• Log P: 0.23839734
• 摩尔折射率: 87.286 cm^3
• 极化性: 32.775513 Å^3
• 极化表面积: 48.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.67
• 极化表面积: 48.8 Å^2
• 可自由旋转的化学键: 4