1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(2-methyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 591118
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: N1(C(=O)C(n2c(ncc2)C)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: Cc1nccn1C(C(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C17H23N5O/c1-11(22-7-6-18-12(22)2)15(23)21-9-13-8-19-16(17(3,4)5)20-14(13)10-21/h6-8,11H,9-10H2,1-5H3
• InChIKey: PAHALXSZNJBSBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(2-methylimidazol-1-yl)propan-1-one
• 别名: 2-tert-butyl-6-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.90307957
• LogD (pH = 7.4): 1.773831
• Log P: 1.9884075
• 摩尔折射率: 88.1804 cm^3
• 极化性: 33.685524 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.07
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3