6-methoxy-N-{1-[4-(morpholin-4-yl)phenyl]ethyl}pyrimidin-4-amine

• ChemBase编号: 476230
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(ncnc(c1)OC)NC(c1ccc(N2CCOCC2)cc1)C
• Canonical SMILES: COc1ncnc(c1)NC(c1ccc(cc1)N1CCOCC1)C
• InChI: InChI=1S/C17H22N4O2/c1-13(20-16-11-17(22-2)19-12-18-16)14-3-5-15(6-4-14)21-7-9-23-10-8-21/h3-6,11-13H,7-10H2,1-2H3,(H,18,19,20)
• InChIKey: VOTHFZCTIFUXEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{1-[4-(morpholin-4-yl)phenyl]ethyl}pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-{1-[4-(morpholin-4-yl)phenyl]ethyl}pyrimidin-4-amine
• 别名: 6-methoxy-N-[1-(4-morpholin-4-ylphenyl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.460058
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5016298
• LogD (pH = 7.4): 2.583201
• Log P: 2.584349
• 摩尔折射率: 92.5408 cm^3
• 极化性: 33.939964 Å^3
• 极化表面积: 59.51 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: 1
• Log P: 3.03
• LOG S: -4.08
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5