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

• ChemBase编号: 631172
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1c(N2CC(c3cc4c(cc(cc4)OC)cc3)OCC2)cc(nc1NC)C
• Canonical SMILES: CNc1nc(cc(n1)C)N1CCOC(C1)c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C21H24N4O2/c1-14-10-20(24-21(22-2)23-14)25-8-9-27-19(13-25)17-5-4-16-12-18(26-3)7-6-15(16)11-17/h4-7,10-12,19H,8-9,13H2,1-3H3,(H,22,23,24)
• InChIKey: GHBWFXFGINTCOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.99008
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6392072
• LogD (pH = 7.4): 2.8763108
• Log P: 3.4327164
• 摩尔折射率: 108.4664 cm^3
• 极化性: 41.36124 Å^3
• 极化表面积: 59.51 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: 1
• Log P: 2.95
• LOG S: -4.38
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4