5-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}pyridin-2-amine

• ChemBase编号: 640524
• 分子式: C13H12N4S
• 平均质量: 256.32618
• 单一同位素质量: 256.0782674
• SMILES: c12c(sc(c1C)C)ncnc2c1cnc(N)cc1
• Canonical SMILES: Nc1ccc(cn1)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C13H12N4S/c1-7-8(2)18-13-11(7)12(16-6-17-13)9-3-4-10(14)15-5-9/h3-6H,1-2H3,(H2,14,15)
• InChIKey: GKBAUJYWBGVXQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5443273
• LogD (pH = 7.4): 3.0213735
• Log P: 3.0334394
• 摩尔折射率: 73.7337 cm^3
• 极化性: 28.771805 Å^3
• 极化表面积: 64.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.29
• 极化表面积: 64.69 Å^2
• 可自由旋转的化学键: 1