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

• ChemBase编号: 768049
• 分子式: C21H23N5OS
• 平均质量: 393.50522
• 单一同位素质量: 393.16233138
• SMILES: c1(c(c2c(s1)ncnc2NCc1nc(ccc1)C)C)C(=O)N1C2CC(C1)CC2
• Canonical SMILES: Cc1cccc(n1)CNc1ncnc2c1c(C)c(s2)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C21H23N5OS/c1-12-4-3-5-15(25-12)9-22-19-17-13(2)18(28-20(17)24-11-23-19)21(27)26-10-14-6-7-16(26)8-14/h3-5,11,14,16H,6-10H2,1-2H3,(H,22,23,24)
• InChIKey: JTEXIBFZZPMQHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-5-methyl-N-[(6-methylpyridin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 6-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-5-methyl-N-[(6-methylpyridin-2-yl)methyl]thieno[2,3-d]pyrimidin-4-amine
• 别名: 6-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-5-methyl-N-[(6-methyl-2-pyridinyl)methyl]thieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.490847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.809471
• LogD (pH = 7.4): 2.8253217
• Log P: 2.8255272
• 摩尔折射率: 111.2966 cm^3
• 极化性: 41.70186 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -5.16
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4