N-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 534198
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c12nc(oc1ncnc2N(Cc1c(c(OC)ccc1)OC)CC)C
• Canonical SMILES: CCN(c1ncnc2c1nc(o2)C)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C17H20N4O3/c1-5-21(9-12-7-6-8-13(22-3)15(12)23-4)16-14-17(19-10-18-16)24-11(2)20-14/h6-8,10H,5,9H2,1-4H3
• InChIKey: ZDJVNOKJKNHJOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-(2,3-dimethoxybenzyl)-N-ethyl-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3551269
• LogD (pH = 7.4): 2.3553193
• Log P: 2.3553216
• 摩尔折射率: 90.8104 cm^3
• 极化性: 34.452377 Å^3
• 极化表面积: 73.51 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: 6
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.78
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 6