6-amino-2-[2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]pyrimidin-4-ol

• ChemBase编号: 749144
• 分子式: C14H16N6OS
• 平均质量: 316.38144
• 单一同位素质量: 316.11063016
• SMILES: c12c(c(c(s1)C)C)c(ncn2)NCCc1nc(cc(n1)O)N
• Canonical SMILES: Nc1nc(CCNc2ncnc3c2c(C)c(s3)C)nc(c1)O
• InChI: InChI=1S/C14H16N6OS/c1-7-8(2)22-14-12(7)13(17-6-18-14)16-4-3-10-19-9(15)5-11(21)20-10/h5-6H,3-4H2,1-2H3,(H,16,17,18)(H3,15,19,20,21)
• InChIKey: IFVKOJARCFCTQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-2-[2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]pyrimidin-4-ol
• IUPAC传统名: 6-amino-2-[2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)ethyl]pyrimidin-4-ol
• 别名: 6-amino-2-{2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]ethyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.356809
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.168493
• LogD (pH = 7.4): 3.17786
• Log P: 3.1779854
• 摩尔折射率: 89.4151 cm^3
• 极化性: 31.903404 Å^3
• 极化表面积: 109.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.92
• LOG S: -4.0
• 极化表面积: 109.84 Å^2
• 可自由旋转的化学键: 4