4-(azocan-1-yl)-N-(3-hydroxy-2,2-dimethylpropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 376992
• 分子式: C20H30N4O2S
• 平均质量: 390.5428
• 单一同位素质量: 390.20894722
• SMILES: c12c(c(sc1ncnc2N1CCCCCCC1)C(=O)NCC(CO)(C)C)C
• Canonical SMILES: OCC(CNC(=O)c1sc2c(c1C)c(ncn2)N1CCCCCCC1)(C)C
• InChI: InChI=1S/C20H30N4O2S/c1-14-15-17(24-9-7-5-4-6-8-10-24)22-13-23-19(15)27-16(14)18(26)21-11-20(2,3)12-25/h13,25H,4-12H2,1-3H3,(H,21,26)
• InChIKey: RZGCLFIJYSVVPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azocan-1-yl)-N-(3-hydroxy-2,2-dimethylpropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-(azocan-1-yl)-N-(3-hydroxy-2,2-dimethylpropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(1-azocanyl)-N-(3-hydroxy-2,2-dimethylpropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.489949
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.795747
• LogD (pH = 7.4): 3.7969222
• Log P: 3.7969372
• 摩尔折射率: 110.8185 cm^3
• 极化性: 41.80454 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.22
• LOG S: -5.16
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5