5-methyl-3-[(2R)-pyrrolidin-2-ylmethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 759754
• 分子式: C12H15N3OS
• 平均质量: 249.332
• 单一同位素质量: 249.09358312
• SMILES: c12c(=O)n(cnc1scc2C)C[C@@H]1NCCC1
• Canonical SMILES: Cc1csc2c1c(=O)n(cn2)C[C@H]1CCCN1
• InChI: InChI=1S/C12H15N3OS/c1-8-6-17-11-10(8)12(16)15(7-14-11)5-9-3-2-4-13-9/h6-7,9,13H,2-5H2,1H3/t9-/m1/s1
• InChIKey: AJNPVUCUYLXSON-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[(2R)-pyrrolidin-2-ylmethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5-methyl-3-[(2R)-pyrrolidin-2-ylmethyl]thieno[2,3-d]pyrimidin-4-one
• 别名: 5-methyl-3-[(2R)-pyrrolidin-2-ylmethyl]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7210233
• LogD (pH = 7.4): -1.2151634
• Log P: 1.5094383
• 摩尔折射率: 69.0386 cm^3
• 极化性: 25.450153 Å^3
• 极化表面积: 44.7 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: 1
• Log P: 1.11
• LOG S: -1.96
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 2