4-(azepan-1-yl)-5-methyl-N-[2-(thiophen-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 683244
• 分子式: C20H24N4OS2
• 平均质量: 400.56076
• 单一同位素质量: 400.13915341
• SMILES: c12c(c(sc1ncnc2N1CCCCCC1)C(=O)NCCc1sccc1)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)N1CCCCCC1)NCCc1cccs1
• InChI: InChI=1S/C20H24N4OS2/c1-14-16-18(24-10-4-2-3-5-11-24)22-13-23-20(16)27-17(14)19(25)21-9-8-15-7-6-12-26-15/h6-7,12-13H,2-5,8-11H2,1H3,(H,21,25)
• InChIKey: UUNGJPGXRYPLMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(azepan-1-yl)-5-methyl-N-[2-(thiophen-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-(azepan-1-yl)-5-methyl-N-[2-(thiophen-2-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-(1-azepanyl)-5-methyl-N-[2-(2-thienyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.61988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.9356613
• LogD (pH = 7.4): 4.9368362
• Log P: 4.9368515
• 摩尔折射率: 112.6684 cm^3
• 极化性: 42.065056 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 4.85
• LOG S: -6.87
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5