N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 605635
• 分子式: C26H35N5O2S
• 平均质量: 481.6534
• 单一同位素质量: 481.25114639
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1C(=O)CCC1)C)C(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: O=C1CCCN1CCCNc1ncnc2c1c(C)c(s2)C(=O)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C26H35N5O2S/c1-16-21-23(27-10-5-13-31-12-4-6-20(31)32)29-15-30-25(21)34-22(16)24(33)28-11-9-17-7-8-18-14-19(17)26(18,2)3/h7,15,18-19H,4-6,8-14H2,1-3H3,(H,28,33)(H,27,29,30)/t18-,19-/m0/s1
• InChIKey: VTKDQLVUVYWRLA-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-methyl-4-{[3-(2-oxopyrrolidin-1-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-methyl-4-{[3-(2-oxo-1-pyrrolidinyl)propyl]amino}thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.626233
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9396942
• LogD (pH = 7.4): 2.9412453
• Log P: 2.9412653
• 摩尔折射率: 138.3644 cm^3
• 极化性: 51.742424 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.78
• LOG S: -6.41
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 9