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

• ChemBase编号: 727458
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: N1(c2c(nc(nc2)NCCN2C(=O)CCC2=O)CC1)c1ccccc1
• Canonical SMILES: O=C1CCC(=O)N1CCNc1ncc2c(n1)CCN2c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c24-16-6-7-17(25)23(16)11-9-19-18-20-12-15-14(21-18)8-10-22(15)13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,19,20,21)
• InChIKey: LYGBQKKJTFOEFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.027357
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.98237836
• LogD (pH = 7.4): 0.9931537
• Log P: 0.9932929
• 摩尔折射率: 94.1859 cm^3
• 极化性: 34.909626 Å^3
• 极化表面积: 78.43 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: 2.68
• LOG S: -3.95
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5