6-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-N-[2-(dimethylamino)ethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 532820
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(c(c2c(s1)ncnc2NCCN(C)C)C)C(=O)N1C2CC(C1)CC2
• Canonical SMILES: CN(CCNc1ncnc2c1c(C)c(s2)C(=O)N1CC2CC1CC2)C
• InChI: InChI=1S/C18H25N5OS/c1-11-14-16(19-6-7-22(2)3)20-10-21-17(14)25-15(11)18(24)23-9-12-4-5-13(23)8-12/h10,12-13H,4-9H2,1-3H3,(H,19,20,21)
• InChIKey: DXRIULUREPQYAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-N-[2-(dimethylamino)ethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 6-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-N-[2-(dimethylamino)ethyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
• 别名: N'-[6-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-5-methylthieno[2,3-d]pyrimidin-4-yl]-N,N-dimethyl-1,2-ethanediamine

理论计算性质

JChem

• Acid pKa: 18.40268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9095814
• LogD (pH = 7.4): 0.7936788
• Log P: 2.124529
• 摩尔折射率: 102.7907 cm^3
• 极化性: 38.297443 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 2.12
• LOG S: -3.09
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4