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

• ChemBase编号: 710433
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: c1(c2c(nc(n1)C)scc2)N(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(c1nc(C)nc2c1ccs2)Cc1ccncc1
• InChI: InChI=1S/C16H18N4OS/c1-12-18-15(14-5-10-22-16(14)19-12)20(8-9-21-2)11-13-3-6-17-7-4-13/h3-7,10H,8-9,11H2,1-2H3
• InChIKey: ZFTOVBCQXHFQGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7627866
• LogD (pH = 7.4): 2.966719
• Log P: 2.969711
• 摩尔折射率: 88.8807 cm^3
• 极化性: 33.70547 Å^3
• 极化表面积: 51.14 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: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.25
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 6