N-(2-methoxyethyl)-1-methyl-N-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase编号: 383283
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c1(c2c(nc(n1)C)scc2)N(C1CCN(CC1)C)CCOC
• Canonical SMILES: COCCN(c1nc(C)nc2c1ccs2)C1CCN(CC1)C
• InChI: InChI=1S/C16H24N4OS/c1-12-17-15(14-6-11-22-16(14)18-12)20(9-10-21-3)13-4-7-19(2)8-5-13/h6,11,13H,4-5,7-10H2,1-3H3
• InChIKey: KJQANRYLTRDLRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-methyl-N-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC传统名: N-(2-methoxyethyl)-1-methyl-N-{2-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• 别名: N-(2-methoxyethyl)-2-methyl-N-(1-methylpiperidin-4-yl)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): -0.56687194
• LogD (pH = 7.4): 1.2872908
• Log P: 2.5118003
• 摩尔折射率: 91.8761 cm^3
• 极化性: 35.018833 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -2.3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5