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

• ChemBase编号: 520101
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c1(CC(=O)N(Cc2sc(cc2)C)CCN(C)C)c(nc(nc1C)N)C
• Canonical SMILES: CN(CCN(C(=O)Cc1c(C)nc(nc1C)N)Cc1ccc(s1)C)C
• InChI: InChI=1S/C18H27N5OS/c1-12-6-7-15(25-12)11-23(9-8-22(4)5)17(24)10-16-13(2)20-18(19)21-14(16)3/h6-7H,8-11H2,1-5H3,(H2,19,20,21)
• InChIKey: QZLDFJPLLBEHCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.97319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.283038
• LogD (pH = 7.4): 0.6408665
• Log P: 1.7423534
• 摩尔折射率: 104.0528 cm^3
• 极化性: 38.84234 Å^3
• 极化表面积: 75.35 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: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.47
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 7