6-(azocane-1-carbonyl)-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 616270
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c1(c(c2c(s1)ncnc2NCC1OCCC1)C)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCCO1)ncn2)N1CCCCCCC1
• InChI: InChI=1S/C20H28N4O2S/c1-14-16-18(21-12-15-8-7-11-26-15)22-13-23-19(16)27-17(14)20(25)24-9-5-3-2-4-6-10-24/h13,15H,2-12H2,1H3,(H,21,22,23)
• InChIKey: HNZVNQIEMVAVBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(azocane-1-carbonyl)-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 6-(azocane-1-carbonyl)-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: 6-(1-azocanylcarbonyl)-5-methyl-N-(tetrahydro-2-furanylmethyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.519106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4609327
• LogD (pH = 7.4): 3.4623852
• Log P: 3.4624038
• 摩尔折射率: 109.8181 cm^3
• 极化性: 41.153828 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.37
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4