4-[({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)methyl]hepta-1,6-dien-4-ol

• ChemBase编号: 602053
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: c12c(c(nc(n1)C)NCC(O)(CC=C)CC=C)ccs2
• Canonical SMILES: C=CCC(CC=C)(CNc1nc(C)nc2c1ccs2)O
• InChI: InChI=1S/C15H19N3OS/c1-4-7-15(19,8-5-2)10-16-13-12-6-9-20-14(12)18-11(3)17-13/h4-6,9,19H,1-2,7-8,10H2,3H3,(H,16,17,18)
• InChIKey: FEORRIAUNLTRDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)methyl]hepta-1,6-dien-4-ol
• IUPAC传统名: 4-[({2-methylthieno[2,3-d]pyrimidin-4-yl}amino)methyl]hepta-1,6-dien-4-ol
• 别名: 4-{[(2-methylthieno[2,3-d]pyrimidin-4-yl)amino]methyl}hepta-1,6-dien-4-ol

理论计算性质

JChem

• Acid pKa: 14.273171
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0041225
• LogD (pH = 7.4): 3.1331985
• Log P: 3.135128
• 摩尔折射率: 84.8342 cm^3
• 极化性: 31.821564 Å^3
• 极化表面积: 58.04 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: 3
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.14
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 7