N-ethyl-6-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-N-methylpyrimidin-4-amine

• ChemBase编号: 700150
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(N2CC(c3cc4c(cc(cc4)OC)cc3)OCC2)cc(ncn1)N(CC)C
• Canonical SMILES: CCN(c1ncnc(c1)N1CCOC(C1)c1ccc2c(c1)ccc(c2)OC)C
• InChI: InChI=1S/C22H26N4O2/c1-4-25(2)21-13-22(24-15-23-21)26-9-10-28-20(14-26)18-6-5-17-12-19(27-3)8-7-16(17)11-18/h5-8,11-13,15,20H,4,9-10,14H2,1-3H3
• InChIKey: PIFXRIBTAQHYRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.896868
• LogD (pH = 7.4): 4.0924172
• Log P: 4.209091
• 摩尔折射率: 113.2258 cm^3
• 极化性: 43.28023 Å^3
• 极化表面积: 50.72 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: 4
• 质子供体: 0
• Log P: 4.29
• LOG S: -5.62
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5