2,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(3-phenylprop-2-yn-1-yl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 720901
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c12c(nc(nc1N(CC1OCCC1)CC#Cc1ccccc1)C)oc(n2)C
• Canonical SMILES: Cc1nc(N(CC2CCCO2)CC#Cc2ccccc2)c2c(n1)oc(n2)C
• InChI: InChI=1S/C21H22N4O2/c1-15-22-20(19-21(23-15)27-16(2)24-19)25(14-18-11-7-13-26-18)12-6-10-17-8-4-3-5-9-17/h3-5,8-9,18H,7,11-14H2,1-2H3
• InChIKey: DNXIMYUMOXPGKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(3-phenylprop-2-yn-1-yl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: 2,5-dimethyl-N-(oxolan-2-ylmethyl)-N-(3-phenylprop-2-yn-1-yl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: 2,5-dimethyl-N-(3-phenylprop-2-yn-1-yl)-N-(tetrahydrofuran-2-ylmethyl)[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8617632
• LogD (pH = 7.4): 3.861767
• Log P: 3.861767
• 摩尔折射率: 101.6464 cm^3
• 极化性: 39.23158 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.66
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6