N-(2-methoxyethyl)-2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 745764
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c1(c2c(nc(n1)C)scc2)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(c1nc(C)nc2c1ccs2)Cc1cnn(c1)C
• InChI: InChI=1S/C15H19N5OS/c1-11-17-14(13-4-7-22-15(13)18-11)20(5-6-21-3)10-12-8-16-19(2)9-12/h4,7-9H,5-6,10H2,1-3H3
• InChIKey: IDALCNVDBNMOLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-(2-methoxyethyl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: N-(2-methoxyethyl)-2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]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): 2.450102
• LogD (pH = 7.4): 2.544849
• Log P: 2.546205
• 摩尔折射率: 99.941 cm^3
• 极化性: 33.18814 Å^3
• 极化表面积: 56.07 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: 2.02
• LOG S: -3.24
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6