3-methyl-3-({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)-1λ6-thiolane-1,1-dione

• ChemBase编号: 555575
• 分子式: C12H15N3O2S2
• 平均质量: 297.3964
• 单一同位素质量: 297.06056874
• SMILES: S1(=O)(=O)CC(Nc2c3c(nc(n2)C)ccs3)(CC1)C
• Canonical SMILES: Cc1nc(NC2(C)CCS(=O)(=O)C2)c2c(n1)ccs2
• InChI: InChI=1S/C12H15N3O2S2/c1-8-13-9-3-5-18-10(9)11(14-8)15-12(2)4-6-19(16,17)7-12/h3,5H,4,6-7H2,1-2H3,(H,13,14,15)
• InChIKey: JGWVDGPQSYXNEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-methyl-3-({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)-1λ^6-thiolane-1,1-dione
• 别名: 2-methyl-N-(3-methyl-1,1-dioxidotetrahydro-3-thienyl)thieno[3,2-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.618149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8481663
• LogD (pH = 7.4): 0.98305887
• Log P: 0.9850846
• 摩尔折射率: 76.0113 cm^3
• 极化性: 30.291437 Å^3
• 极化表面积: 71.95 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: 1.83
• LOG S: -2.6
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 2