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

• ChemBase编号: 670380
• 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)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)c1sc2c(c1C)c(NCC=C)ncn2)CC
• InChI: InChI=1S/C15H20N4O2S/c1-4-6-16-13-11-10(3)12(22-14(11)18-9-17-13)15(21)19(5-2)7-8-20/h4,9,20H,1,5-8H2,2-3H3,(H,16,17,18)
• InChIKey: NHMTWKFEFTWJHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.571892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7008327
• LogD (pH = 7.4): 1.7022489
• Log P: 1.7022669
• 摩尔折射率: 90.423 cm^3
• 极化性: 33.099037 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -2.92
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6