3-[2-({5-phenyl-5H,6H,7H-pyrrolo[3,2-d]pyrimidin-2-yl}amino)ethyl]-1,3-oxazolidin-2-one

• ChemBase编号: 630308
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: N1(c2c(nc(nc2)NCCN2C(=O)OCC2)CC1)c1ccccc1
• Canonical SMILES: O=C1OCCN1CCNc1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C17H19N5O2/c23-17-21(10-11-24-17)9-7-18-16-19-12-15-14(20-16)6-8-22(15)13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,18,19,20)
• InChIKey: GZVILEBFNQAXLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.050758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6170003
• LogD (pH = 7.4): 1.6277791
• Log P: 1.6279185
• 摩尔折射率: 90.9217 cm^3
• 极化性: 33.687862 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 3.38
• LOG S: -4.46
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5