N-ethyl-5-methyl-4-[(prop-2-en-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 403556
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)NCC
• Canonical SMILES: C=CCNc1ncnc2c1c(C)c(s2)C(=O)NCC
• InChI: InChI=1S/C13H16N4OS/c1-4-6-15-11-9-8(3)10(12(18)14-5-2)19-13(9)17-7-16-11/h4,7H,1,5-6H2,2-3H3,(H,14,18)(H,15,16,17)
• InChIKey: LYSJFZOTQNSDLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-methyl-4-[(prop-2-en-1-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-ethyl-5-methyl-4-(prop-2-en-1-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(allylamino)-N-ethyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6334715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1672363
• LogD (pH = 7.4): 2.1686745
• Log P: 2.1686928
• 摩尔折射率: 79.234 cm^3
• 极化性: 28.782028 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.97
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4