N-[(2S)-3-(1H-imidazol-4-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1-oxopropan-2-yl]acetamide

• ChemBase编号: 787062
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: N1(C(=O)[C@@H](NC(=O)C)Cc2nc[nH]c2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(=O)N[C@H](C(=O)N1Cc2c(C1)cnc(n2)CC(C)C)Cc1nc[nH]c1
• InChI: InChI=1S/C18H24N6O2/c1-11(2)4-17-20-6-13-8-24(9-16(13)23-17)18(26)15(22-12(3)25)5-14-7-19-10-21-14/h6-7,10-11,15H,4-5,8-9H2,1-3H3,(H,19,21)(H,22,25)/t15-/m0/s1
• InChIKey: RVSJQMBVJRVKOY-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-3-(1H-imidazol-4-yl)-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1-oxopropan-2-yl]acetamide
• IUPAC传统名: N-[(2S)-3-(1H-imidazol-4-yl)-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-1-oxopropan-2-yl]acetamide
• 别名: N-[(1S)-1-(1H-imidazol-4-ylmethyl)-2-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]acetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.914327
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7390631
• LogD (pH = 7.4): 0.074007496
• Log P: 0.12612635
• 摩尔折射率: 96.2629 cm^3
• 极化性: 36.845356 Å^3
• 极化表面积: 103.87 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: 5
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.72
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 6