2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}ethan-1-amine

• ChemBase编号: 374018
• 分子式: C16H22N4S
• 平均质量: 302.43768
• 单一同位素质量: 302.15651772
• SMILES: c1(c2c(sc(c2C)C)nc(n1)CCN)N1[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: NCCc1nc2sc(c(c2c(n1)N1C[C@@H]2C[C@@H]1CC2)C)C
• InChI: InChI=1S/C16H22N4S/c1-9-10(2)21-16-14(9)15(18-13(19-16)5-6-17)20-8-11-3-4-12(20)7-11/h11-12H,3-8,17H2,1-2H3/t11-,12-/m0/s1
• InChIKey: XXKJJMBORQRPER-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}ethan-1-amine
• IUPAC传统名: 2-{4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}ethanamine
• 别名: (2-{4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68720245
• LogD (pH = 7.4): 1.8403378
• Log P: 3.820205
• 摩尔折射率: 88.0903 cm^3
• 极化性: 33.42871 Å^3
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -2.95
• 极化表面积: 55.04 Å^2
• 可自由旋转的化学键: 3