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

• ChemBase编号: 697076
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: N1(C(=O)C(n2cncc2)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C(n1ccnc1)C
• InChI: InChI=1S/C14H17N5O/c1-3-13-16-6-11-7-19(8-12(11)17-13)14(20)10(2)18-5-4-15-9-18/h4-6,9-10H,3,7-8H2,1-2H3
• InChIKey: GFTYLBKLFMXRKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(imidazol-1-yl)propan-1-one
• 别名: 2-ethyl-6-[2-(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): -0.008580648
• LogD (pH = 7.4): 0.5617701
• Log P: 0.6239655
• 摩尔折射率: 74.6642 cm^3
• 极化性: 28.250713 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: -0.45
• LOG S: -2.1
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3