2-(1-{2-methylthieno[3,2-d]pyrimidin-4-yl}azetidin-3-yl)pyridine

• ChemBase编号: 761653
• 分子式: C15H14N4S
• 平均质量: 282.36346
• 单一同位素质量: 282.09391747
• SMILES: c1(N2CC(C2)c2ncccc2)c2c(nc(n1)C)ccs2
• Canonical SMILES: Cc1nc(N2CC(C2)c2ccccn2)c2c(n1)ccs2
• InChI: InChI=1S/C15H14N4S/c1-10-17-13-5-7-20-14(13)15(18-10)19-8-11(9-19)12-4-2-3-6-16-12/h2-7,11H,8-9H2,1H3
• InChIKey: SNCOQAFMJXSDPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{2-methylthieno[3,2-d]pyrimidin-4-yl}azetidin-3-yl)pyridine
• IUPAC传统名: 2-(1-{2-methylthieno[3,2-d]pyrimidin-4-yl}azetidin-3-yl)pyridine
• 别名: 2-methyl-4-(3-pyridin-2-ylazetidin-1-yl)thieno[3,2-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0784953
• LogD (pH = 7.4): 3.263651
• Log P: 3.2663229
• 摩尔折射率: 79.7777 cm^3
• 极化性: 31.024282 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.94
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 2