N,2,5-trimethyl-N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 479825
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12c(nc(nc1oc(n2)C)C)N(C(CN1CCCC1)c1ccccc1)C
• Canonical SMILES: CN(c1nc(C)nc2c1nc(o2)C)C(c1ccccc1)CN1CCCC1
• InChI: InChI=1S/C20H25N5O/c1-14-21-19(18-20(22-14)26-15(2)23-18)24(3)17(13-25-11-7-8-12-25)16-9-5-4-6-10-16/h4-6,9-10,17H,7-8,11-13H2,1-3H3
• InChIKey: AAENOLMXBXAIDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,5-trimethyl-N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N,2,5-trimethyl-N-[1-phenyl-2-(pyrrolidin-1-yl)ethyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N,2,5-trimethyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• Log P: 3.5904493
• 摩尔折射率: 102.9901 cm^3
• 极化性: 39.328114 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.22440743
• LogD (pH = 7.4): 1.7955637

Provided by Chembridge

• Log P: 3.49
• LOG S: -3.74
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0