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

• ChemBase编号: 823619
• 分子式: C16H19N3OS2
• 平均质量: 333.47156
• 单一同位素质量: 333.09695424
• SMILES: c1(c2c(nc(n1)C)scc2)N(Cc1c(ccs1)C)CCOC
• Canonical SMILES: COCCN(c1nc(C)nc2c1ccs2)Cc1sccc1C
• InChI: InChI=1S/C16H19N3OS2/c1-11-4-8-21-14(11)10-19(6-7-20-3)15-13-5-9-22-16(13)18-12(2)17-15/h4-5,8-9H,6-7,10H2,1-3H3
• InChIKey: FXYGNGREDZSPRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-methyl-N-[(3-methylthiophen-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-(2-methoxyethyl)-2-methyl-N-[(3-methylthiophen-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: N-(2-methoxyethyl)-2-methyl-N-[(3-methyl-2-thienyl)methyl]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): 4.5194316
• LogD (pH = 7.4): 4.6130447
• Log P: 4.6143827
• 摩尔折射率: 92.9687 cm^3
• 极化性: 35.024124 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: 4.0
• LOG S: -5.04
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6