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

• ChemBase编号: 700654
• 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)NCCCOCC)C
• Canonical SMILES: CCOCCCNC(=O)c1sc2c(c1C)c(ncn2)N1CCCCCCC1
• InChI: InChI=1S/C20H30N4O2S/c1-3-26-13-9-10-21-19(25)17-15(2)16-18(22-14-23-20(16)27-17)24-11-7-5-4-6-8-12-24/h14H,3-13H2,1-2H3,(H,21,25)
• InChIKey: WPVDSTDUWMGVFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.623698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.824006
• LogD (pH = 7.4): 3.8251815
• Log P: 3.8251965
• 摩尔折射率: 111.559 cm^3
• 极化性: 41.875954 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.56
• LOG S: -5.94
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5