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

• ChemBase编号: 365797
• 分子式: C22H30N4O2S
• 平均质量: 414.5642
• 单一同位素质量: 414.20894722
• SMILES: c1(c(c2c(s1)ncnc2NCCOC)C)C(=O)NCCC1=CC[C@@H]2C([C@H]1C2)(C)C
• Canonical SMILES: COCCNc1ncnc2c1c(C)c(s2)C(=O)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C22H30N4O2S/c1-13-17-19(23-9-10-28-4)25-12-26-21(17)29-18(13)20(27)24-8-7-14-5-6-15-11-16(14)22(15,2)3/h5,12,15-16H,6-11H2,1-4H3,(H,24,27)(H,23,25,26)/t15-,16-/m0/s1
• InChIKey: CKJANGFMORCXSG-HOTGVXAUSA-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}-4-[(2-methoxyethyl)amino]-5-methylthieno[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}-4-[(2-methoxyethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-4-[(2-methoxyethyl)amino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.625532
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.360287
• LogD (pH = 7.4): 3.3617692
• Log P: 3.3617883
• 摩尔折射率: 119.3569 cm^3
• 极化性: 44.585155 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.62
• LOG S: -6.13
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7