6-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-N,N-dimethylpyrimidin-4-amine

• ChemBase编号: 765864
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(N2CC(c3cc4c(cc(cc4)OC)cc3)OCC2)cc(ncn1)N(C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)c1ncnc(c1)N(C)C
• InChI: InChI=1S/C21H24N4O2/c1-24(2)20-12-21(23-14-22-20)25-8-9-27-19(13-25)17-5-4-16-11-18(26-3)7-6-15(16)10-17/h4-7,10-12,14,19H,8-9,13H2,1-3H3
• InChIKey: OGCNEIFXEVEBGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-N,N-dimethylpyrimidin-4-amine
• IUPAC传统名: 6-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-N,N-dimethylpyrimidin-4-amine
• 别名: 6-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]-N,N-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5190935
• LogD (pH = 7.4): 3.7289007
• Log P: 3.8522835
• 摩尔折射率: 108.4772 cm^3
• 极化性: 41.435856 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.75
• LOG S: -5.06
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4