1-methyl-3-{6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}pyrrolidin-2-one

• ChemBase编号: 768741
• 分子式: C12H13N3O2S
• 平均质量: 263.31552
• 单一同位素质量: 263.07284767
• SMILES: c12c(ncn(c1=O)C1C(=O)N(CC1)C)sc(c2)C
• Canonical SMILES: O=C1N(C)CCC1n1cnc2c(c1=O)cc(s2)C
• InChI: InChI=1S/C12H13N3O2S/c1-7-5-8-10(18-7)13-6-15(11(8)16)9-3-4-14(2)12(9)17/h5-6,9H,3-4H2,1-2H3
• InChIKey: RTGZGVAPGJQFPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{6-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-methyl-3-{6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl}pyrrolidin-2-one
• 别名: 6-methyl-3-(1-methyl-2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 16.31137
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7593088
• LogD (pH = 7.4): 0.75949806
• Log P: 0.7595005
• 摩尔折射率: 69.46 cm^3
• 极化性: 25.206913 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.77
• LOG S: -1.78
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 1