2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]acetamide

• ChemBase编号: 487268
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: n1c(sc(c1C)C)CCNC(=O)Cc1c(nc(nc1C)N)C
• Canonical SMILES: O=C(Cc1c(C)nc(nc1C)N)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C15H21N5OS/c1-8-11(4)22-14(18-8)5-6-17-13(21)7-12-9(2)19-15(16)20-10(12)3/h5-7H2,1-4H3,(H,17,21)(H2,16,19,20)
• InChIKey: JTEJHTFSUKXHSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]acetamide
• 别名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.116666
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5151512
• LogD (pH = 7.4): 0.68483084
• Log P: 0.6874937
• 摩尔折射率: 88.0734 cm^3
• 极化性: 32.70584 Å^3
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.49
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 5