3-[1-(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)azetidin-3-yl]pyridine

• ChemBase编号: 382201
• 分子式: C21H25N5S
• 平均质量: 379.5217
• 单一同位素质量: 379.18306683
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(N2CC(C2)c2cnccc2)CC1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)N1CCC(CC1)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C21H25N5S/c1-14-15(2)27-21-19(14)20(23-13-24-21)25-8-5-18(6-9-25)26-11-17(12-26)16-4-3-7-22-10-16/h3-4,7,10,13,17-18H,5-6,8-9,11-12H2,1-2H3
• InChIKey: ZPTZOEGHHUNFIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)azetidin-3-yl]pyridine
• IUPAC传统名: 3-[1-(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)azetidin-3-yl]pyridine
• 别名: 5,6-dimethyl-4-[4-(3-pyridin-3-ylazetidin-1-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.763061
• LogD (pH = 7.4): 2.551965
• Log P: 3.4657018
• 摩尔折射率: 111.5566 cm^3
• 极化性: 42.12612 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.01
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3