5-methyl-6-[3-(pyridin-2-yl)azetidine-1-carbonyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 648736
• 分子式: C16H14N4O2S
• 平均质量: 326.37296
• 单一同位素质量: 326.08374671
• SMILES: c12c(c(c(s1)C(=O)N1CC(C1)c1ncccc1)C)c(=O)[nH]cn2
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]cn2)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C16H14N4O2S/c1-9-12-14(21)18-8-19-15(12)23-13(9)16(22)20-6-10(7-20)11-4-2-3-5-17-11/h2-5,8,10H,6-7H2,1H3,(H,18,19,21)
• InChIKey: XHLSREMXRFOSDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-6-[3-(pyridin-2-yl)azetidine-1-carbonyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5-methyl-6-[3-(pyridin-2-yl)azetidine-1-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 5-methyl-6-[(3-pyridin-2-ylazetidin-1-yl)carbonyl]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.789111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1880873
• LogD (pH = 7.4): 1.2191141
• Log P: 1.2211105
• 摩尔折射率: 87.583 cm^3
• 极化性: 31.834137 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: 0.08
• LOG S: -1.66
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2