1-(2-{[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 496802
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(C(CNc2nc(c(cn2)C(=O)C)C)N(C)C)c(ccs1)C
• Canonical SMILES: CN(C(c1sccc1C)CNc1ncc(c(n1)C)C(=O)C)C
• InChI: InChI=1S/C16H22N4OS/c1-10-6-7-22-15(10)14(20(4)5)9-18-16-17-8-13(12(3)21)11(2)19-16/h6-8,14H,9H2,1-5H3,(H,17,18,19)
• InChIKey: DEGPOKXIFGNGDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]amino}-4-methylpyrimidin-5-yl)ethanone
• 别名: 1-(2-{[2-(dimethylamino)-2-(3-methyl-2-thienyl)ethyl]amino}-4-methylpyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 14.331335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.30259717
• LogD (pH = 7.4): 1.4558904
• Log P: 2.1195047
• 摩尔折射率: 92.0894 cm^3
• 极化性: 34.080833 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: 2.42
• LOG S: -2.52
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6