N-(2-methoxyethyl)-2-methyl-N-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 726407
• 分子式: C15H17N3OS2
• 平均质量: 319.44498
• 单一同位素质量: 319.08130418
• SMILES: c1(c2c(nc(n1)C)scc2)N(Cc1cscc1)CCOC
• Canonical SMILES: COCCN(c1nc(C)nc2c1ccs2)Cc1ccsc1
• InChI: InChI=1S/C15H17N3OS2/c1-11-16-14(13-4-8-21-15(13)17-11)18(5-6-19-2)9-12-3-7-20-10-12/h3-4,7-8,10H,5-6,9H2,1-2H3
• InChIKey: BMVROMQBILWRFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-methyl-N-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-(2-methoxyethyl)-2-methyl-N-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: N-(2-methoxyethyl)-2-methyl-N-(3-thienylmethyl)thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8446882
• LogD (pH = 7.4): 3.93962
• Log P: 3.940979
• 摩尔折射率: 88.1434 cm^3
• 极化性: 33.26655 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.56
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6