3-({[6-(azocane-1-carbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]amino}methyl)-1λ6-thiolane-1,1-dione

• ChemBase编号: 776032
• 分子式: C20H28N4O3S2
• 平均质量: 436.59132
• 单一同位素质量: 436.16028278
• SMILES: c1(c(c2c(s1)ncnc2NCC1CS(=O)(=O)CC1)C)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCS(=O)(=O)C1)ncn2)N1CCCCCCC1
• InChI: InChI=1S/C20H28N4O3S2/c1-14-16-18(21-11-15-7-10-29(26,27)12-15)22-13-23-19(16)28-17(14)20(25)24-8-5-3-2-4-6-9-24/h13,15H,2-12H2,1H3,(H,21,22,23)
• InChIKey: HSZOAECDWRCRGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.009274
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.939907
• LogD (pH = 7.4): 1.9414274
• Log P: 1.9414468
• 摩尔折射率: 117.5116 cm^3
• 极化性: 44.672886 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.93
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4