3-[({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)methyl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 548307
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: S1(=O)(=O)CC(CNc2c3c(nc(cc3C)C)ncn2)CC1
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H18N4O2S/c1-9-5-10(2)18-14-12(9)13(16-8-17-14)15-6-11-3-4-21(19,20)7-11/h5,8,11H,3-4,6-7H2,1-2H3,(H,15,16,17,18)
• InChIKey: ASPVNHZOSVLOTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)methyl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[({5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}amino)methyl]-1λ^6-thiolane-1,1-dione
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.881405
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.13101056
• LogD (pH = 7.4): 0.14191322
• Log P: 0.14205405
• 摩尔折射率: 84.3046 cm^3
• 极化性: 31.820644 Å^3
• 极化表面积: 84.84 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: 5
• 质子供体: 1
• Log P: -0.11
• LOG S: -1.34
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 3