N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2-ethylpyrimidine-5-carboxamide

• ChemBase编号: 555529
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(C(CNC(=O)c2cnc(nc2)CC)N(C)C)c(ccs1)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCC(c1sccc1C)N(C)C
• InChI: InChI=1S/C16H22N4OS/c1-5-14-17-8-12(9-18-14)16(21)19-10-13(20(3)4)15-11(2)6-7-22-15/h6-9,13H,5,10H2,1-4H3,(H,19,21)
• InChIKey: UWMKPNNBISIYKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2-ethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-2-ethylpyrimidine-5-carboxamide
• 别名: N-[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]-2-ethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.176328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29933226
• LogD (pH = 7.4): 1.4924115
• Log P: 2.4152753
• 摩尔折射率: 90.1817 cm^3
• 极化性: 33.884544 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.65
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6