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

• ChemBase编号: 596558
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: c1(c(c2c(s1)ncnc2NCC=C)C)C(=O)NCC(O)C
• Canonical SMILES: C=CCNc1ncnc2c1c(C)c(s2)C(=O)NCC(O)C
• InChI: InChI=1S/C14H18N4O2S/c1-4-5-15-12-10-9(3)11(13(20)16-6-8(2)19)21-14(10)18-7-17-12/h4,7-8,19H,1,5-6H2,2-3H3,(H,16,20)(H,15,17,18)
• InChIKey: QOVAYLBGOATIQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.512101
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5369029
• LogD (pH = 7.4): 1.5383396
• Log P: 1.538358
• 摩尔折射率: 85.1965 cm^3
• 极化性: 31.264894 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: 1.79
• LOG S: -3.83
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6