2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-butyl-N-[(3-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 621036
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(CC(=O)N(Cc2c(ccs2)C)CCCC)c(nc(nc1C)N)C
• Canonical SMILES: CCCCN(C(=O)Cc1c(C)nc(nc1C)N)Cc1sccc1C
• InChI: InChI=1S/C18H26N4OS/c1-5-6-8-22(11-16-12(2)7-9-24-16)17(23)10-15-13(3)20-18(19)21-14(15)4/h7,9H,5-6,8,10-11H2,1-4H3,(H2,19,20,21)
• InChIKey: XCAWOFCNBJIDAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-butyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-butyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
• 别名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-butyl-N-[(3-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.97319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7440119
• LogD (pH = 7.4): 2.912521
• Log P: 2.9151685
• 摩尔折射率: 99.8922 cm^3
• 极化性: 37.310223 Å^3
• 极化表面积: 72.11 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: 2.77
• LOG S: -4.09
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 7