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

• ChemBase编号: 820677
• 分子式: C25H32N4O4S
• 平均质量: 484.61098
• 单一同位素质量: 484.21442652
• SMILES: c12c(c(sc1ncnc2N1CCCCCCC1)C(=O)NCc1cc(c(c(c1)OC)OC)OC)C
• Canonical SMILES: COc1cc(CNC(=O)c2sc3c(c2C)c(ncn3)N2CCCCCCC2)cc(c1OC)OC
• InChI: InChI=1S/C25H32N4O4S/c1-16-20-23(29-10-8-6-5-7-9-11-29)27-15-28-25(20)34-22(16)24(30)26-14-17-12-18(31-2)21(33-4)19(13-17)32-3/h12-13,15H,5-11,14H2,1-4H3,(H,26,30)
• InChIKey: HPRHFRUKKIGTIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.582424
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.705676
• LogD (pH = 7.4): 4.7068486
• Log P: 4.706864
• 摩尔折射率: 134.9037 cm^3
• 极化性: 50.97765 Å^3
• 极化表面积: 85.81 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: 6
• 质子供体: 1
• Log P: 4.93
• LOG S: -6.59
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 4