N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 636537
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(=O)n(CC(=O)N(Cc2sc(cc2)C)CCN(C)C)cccn1
• Canonical SMILES: CN(CCN(C(=O)Cn1cccnc1=O)Cc1ccc(s1)C)C
• InChI: InChI=1S/C16H22N4O2S/c1-13-5-6-14(23-13)11-19(10-9-18(2)3)15(21)12-20-8-4-7-17-16(20)22/h4-8H,9-12H2,1-3H3
• InChIKey: RDHSRXWXDGXIEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[2-(dimethylamino)ethyl]-N-[(5-methyl-2-thienyl)methyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.170017
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8566924
• LogD (pH = 7.4): -0.10129299
• Log P: 0.9975223
• 摩尔折射率: 92.2536 cm^3
• 极化性: 34.724503 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 1.39
• LOG S: -2.82
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7