2-methyl-N-[2-(pyridin-4-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 612365
• 分子式: C14H14N4S
• 平均质量: 270.35276
• 单一同位素质量: 270.09391747
• SMILES: c12c(c(nc(n1)C)NCCc1ccncc1)ccs2
• Canonical SMILES: Cc1nc(NCCc2ccncc2)c2c(n1)scc2
• InChI: InChI=1S/C14H14N4S/c1-10-17-13(12-5-9-19-14(12)18-10)16-8-4-11-2-6-15-7-3-11/h2-3,5-7,9H,4,8H2,1H3,(H,16,17,18)
• InChIKey: GXIIQUCKJPNVND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(pyridin-4-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-[2-(pyridin-4-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: 2-methyl-N-(2-pyridin-4-ylethyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.796144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2857625
• LogD (pH = 7.4): 2.7093866
• Log P: 2.717285
• 摩尔折射率: 78.3574 cm^3
• 极化性: 29.252293 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -2.28
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4