1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase编号: 859235
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)CN(Cc1cccnc1)C
• InChI: InChI=1S/C17H21N5O/c1-3-16-19-8-14-10-22(11-15(14)20-16)17(23)12-21(2)9-13-5-4-6-18-7-13/h4-8H,3,9-12H2,1-2H3
• InChIKey: HPKQRKITACEFOS-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-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: 2-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-methyl-2-oxo-N-(pyridin-3-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.50945026
• LogD (pH = 7.4): 0.6630492
• Log P: 0.747886
• 摩尔折射率: 88.7046 cm^3
• 极化性: 33.885967 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.07
• LOG S: -1.54
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5