N-(2-methoxyethyl)-5-methyl-4-[(thiophen-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 704165
• 分子式: C16H18N4O2S2
• 平均质量: 362.46972
• 单一同位素质量: 362.08711784
• SMILES: c1(c(c2c(s1)ncnc2NCc1sccc1)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1sc2c(c1C)c(ncn2)NCc1cccs1
• InChI: InChI=1S/C16H18N4O2S2/c1-10-12-14(18-8-11-4-3-7-23-11)19-9-20-16(12)24-13(10)15(21)17-5-6-22-2/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,21)(H,18,19,20)
• InChIKey: DSMXMPKJFBSVEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5-methyl-4-[(thiophen-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-5-methyl-4-[(thiophen-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-methoxyethyl)-5-methyl-4-[(2-thienylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.5957155
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6696007
• LogD (pH = 7.4): 2.6709962
• Log P: 2.671014
• 摩尔折射率: 97.8687 cm^3
• 极化性: 36.165146 Å^3
• 极化表面积: 76.14 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: 2
• Log P: 2.43
• LOG S: -4.87
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6