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

• ChemBase编号: 453608
• 分子式: C21H21FN4OS
• 平均质量: 396.4810432
• 单一同位素质量: 396.14201053
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(F)cccc1)C)C(=O)N1C2CC(C1)CC2
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCc1ccccc1F)N1CC2CC1CC2
• InChI: InChI=1S/C21H21FN4OS/c1-12-17-19(23-9-14-4-2-3-5-16(14)22)24-11-25-20(17)28-18(12)21(27)26-10-13-6-7-15(26)8-13/h2-5,11,13,15H,6-10H2,1H3,(H,23,24,25)
• InChIKey: BGZIKIPWNMNJNR-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-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 6-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-N-[(2-fluorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
• 别名: 6-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-N-(2-fluorobenzyl)-5-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.341158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9716477
• LogD (pH = 7.4): 3.9730415
• Log P: 3.9730594
• 摩尔折射率: 109.6006 cm^3
• 极化性: 40.511158 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.74
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4