1-(2-{[(2-benzyl-1,3-thiazol-4-yl)methyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 823643
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: c1(c(nc(nc1)NCc1nc(sc1)Cc1ccccc1)C)C(=O)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCc1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H18N4OS/c1-12-16(13(2)23)10-20-18(21-12)19-9-15-11-24-17(22-15)8-14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H,19,20,21)
• InChIKey: RYTYKPRJNROIFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(2-benzyl-1,3-thiazol-4-yl)methyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[(2-benzyl-1,3-thiazol-4-yl)methyl]amino}-4-methylpyrimidin-5-yl)ethanone
• 别名: 1-(2-{[(2-benzyl-1,3-thiazol-4-yl)methyl]amino}-4-methylpyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 13.515606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3102477
• LogD (pH = 7.4): 2.3124313
• Log P: 2.3124597
• 摩尔折射率: 96.3178 cm^3
• 极化性: 35.746918 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.5
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6