1-[3-({2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}amino)propyl]pyrrolidin-2-one

• ChemBase编号: 522696
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(nc(nc2c1CNC2)C)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCCNc1nc(C)nc2c1CNC2
• InChI: InChI=1S/C14H21N5O/c1-10-17-12-9-15-8-11(12)14(18-10)16-5-3-7-19-6-2-4-13(19)20/h15H,2-9H2,1H3,(H,16,17,18)
• InChIKey: CFNJLXLFTRNAPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}amino)propyl]pyrrolidin-2-one
• IUPAC传统名: 1-[3-({2-methyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-yl}amino)propyl]pyrrolidin-2-one
• 别名: 1-{3-[(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]propyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.049839
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1685684
• LogD (pH = 7.4): -0.5664628
• Log P: -0.253516
• 摩尔折射率: 79.1854 cm^3
• 极化性: 29.296288 Å^3
• 极化表面积: 70.15 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: 4
• 质子供体: 2
• Log P: -0.67
• LOG S: -1.95
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5