4-(azocan-1-yl)-N,5-dimethyl-N-(oxolan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 738320
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c1(c(c2c(s1)ncnc2N1CCCCCCC1)C)C(=O)N(C1CCOC1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(ncn2)N1CCCCCCC1)C1COCC1
• InChI: InChI=1S/C20H28N4O2S/c1-14-16-18(24-9-6-4-3-5-7-10-24)21-13-22-19(16)27-17(14)20(25)23(2)15-8-11-26-12-15/h13,15H,3-12H2,1-2H3
• InChIKey: HRHCKAIVWLAXSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azocan-1-yl)-N,5-dimethyl-N-(oxolan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-(azocan-1-yl)-N,5-dimethyl-N-(oxolan-3-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(1-azocanyl)-N,5-dimethyl-N-(tetrahydro-3-furanyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.579135
• LogD (pH = 7.4): 3.580292
• Log P: 3.5803068
• 摩尔折射率: 109.4083 cm^3
• 极化性: 41.153706 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.56
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3