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

• ChemBase编号: 520409
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: c12c(nc(nc1N(Cc1c(ccc(c1)Cl)OC)CC)C)oc(n2)C
• Canonical SMILES: CCN(c1nc(C)nc2c1nc(o2)C)Cc1cc(Cl)ccc1OC
• InChI: InChI=1S/C17H19ClN4O2/c1-5-22(9-12-8-13(18)6-7-14(12)23-4)16-15-17(20-10(2)19-16)24-11(3)21-15/h6-8H,5,9H2,1-4H3
• InChIKey: JXKJQOGZFPXHEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-[(5-chloro-2-methoxyphenyl)methyl]-N-ethyl-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-(5-chloro-2-methoxybenzyl)-N-ethyl-2,5-dimethyl[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): 3.8716812
• LogD (pH = 7.4): 3.871686
• Log P: 3.871686
• 摩尔折射率: 93.7764 cm^3
• 极化性: 35.56425 Å^3
• 极化表面积: 64.28 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: 5
• 质子供体: 0
• Log P: 4.17
• LOG S: -5.29
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5