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

• ChemBase编号: 597403
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)NC(CO)(C)C
• Canonical SMILES: C=CCNc1ncnc2c1c(C)c(s2)C(=O)NC(CO)(C)C
• InChI: InChI=1S/C15H20N4O2S/c1-5-6-16-12-10-9(2)11(22-14(10)18-8-17-12)13(21)19-15(3,4)7-20/h5,8,20H,1,6-7H2,2-4H3,(H,19,21)(H,16,17,18)
• InChIKey: AUWIATVPIJOANB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4995985
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.817484
• LogD (pH = 7.4): 1.8189163
• Log P: 1.8189347
• 摩尔折射率: 89.8347 cm^3
• 极化性: 33.099014 Å^3
• 极化表面积: 87.14 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: 3
• Log P: 2.19
• LOG S: -3.86
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6