(2S)-2-{[4-(azocan-1-yl)-5-methylthieno[2,3-d]pyrimidin-6-yl]formamido}-4-methylpentanamide

• ChemBase编号: 778496
• 分子式: C21H31N5O2S
• 平均质量: 417.56814
• 单一同位素质量: 417.21984626
• SMILES: c12c(c(sc1ncnc2N1CCCCCCC1)C(=O)N[C@H](C(=O)N)CC(C)C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N)NC(=O)c1sc2c(c1C)c(ncn2)N1CCCCCCC1)C
• InChI: InChI=1S/C21H31N5O2S/c1-13(2)11-15(18(22)27)25-20(28)17-14(3)16-19(23-12-24-21(16)29-17)26-9-7-5-4-6-8-10-26/h12-13,15H,4-11H2,1-3H3,(H2,22,27)(H,25,28)/t15-/m0/s1
• InChIKey: WKRDXXDBYZHSFD-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[4-(azocan-1-yl)-5-methylthieno[2,3-d]pyrimidin-6-yl]formamido}-4-methylpentanamide
• IUPAC传统名: (2S)-2-{[4-(azocan-1-yl)-5-methylthieno[2,3-d]pyrimidin-6-yl]formamido}-4-methylpentanamide
• 别名: N-[(1S)-1-(aminocarbonyl)-3-methylbutyl]-4-(1-azocanyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.579915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9481356
• LogD (pH = 7.4): 3.9493046
• Log P: 3.9493194
• 摩尔折射率: 116.9758 cm^3
• 极化性: 44.243835 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.31
• LOG S: -4.66
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5