4-(5,6-dimethylpyrimidin-4-yl)-2-(6-methoxynaphthalen-2-yl)morpholine

• ChemBase编号: 627222
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(N2CC(c3cc4c(cc(cc4)OC)cc3)OCC2)c(c(ncn1)C)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)c1ncnc(c1C)C
• InChI: InChI=1S/C21H23N3O2/c1-14-15(2)22-13-23-21(14)24-8-9-26-20(12-24)18-5-4-17-11-19(25-3)7-6-16(17)10-18/h4-7,10-11,13,20H,8-9,12H2,1-3H3
• InChIKey: PLONTGHNZUHWPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5,6-dimethylpyrimidin-4-yl)-2-(6-methoxynaphthalen-2-yl)morpholine
• IUPAC传统名: 4-(5,6-dimethylpyrimidin-4-yl)-2-(6-methoxynaphthalen-2-yl)morpholine
• 别名: 4-(5,6-dimethylpyrimidin-4-yl)-2-(6-methoxy-2-naphthyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3487291
• LogD (pH = 7.4): 3.7846882
• Log P: 3.7945735
• 摩尔折射率: 103.3678 cm^3
• 极化性: 40.154217 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.87
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 3