N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(pyrimidin-4-yl)ethyl]acetamide

• ChemBase编号: 649858
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: C(=O)(N(C(c1ncncc1)C)C)Cc1nc(sc1)C
• Canonical SMILES: O=C(N(C(c1ccncn1)C)C)Cc1csc(n1)C
• InChI: InChI=1S/C13H16N4OS/c1-9(12-4-5-14-8-15-12)17(3)13(18)6-11-7-19-10(2)16-11/h4-5,7-9H,6H2,1-3H3
• InChIKey: ZXPLDSPAALTXLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(pyrimidin-4-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(pyrimidin-4-yl)ethyl]acetamide
• 别名: N-methyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[1-(4-pyrimidinyl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8689309
• LogD (pH = 7.4): 0.87029296
• Log P: 0.87031037
• 摩尔折射率: 73.5069 cm^3
• 极化性: 28.111517 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: -0.55
• LOG S: -2.06
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4