4-(1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}azetidin-3-yl)morpholine

• ChemBase编号: 704623
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(CC(N2CCOCC2)C1)Cc1cnc(nc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C19H24N4O2/c1-24-18-4-2-16(3-5-18)19-20-10-15(11-21-19)12-22-13-17(14-22)23-6-8-25-9-7-23/h2-5,10-11,17H,6-9,12-14H2,1H3
• InChIKey: OLYJMMKIVPPJRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}azetidin-3-yl)morpholine
• IUPAC传统名: 4-(1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}azetidin-3-yl)morpholine
• 别名: 4-(1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}azetidin-3-yl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.26292565
• LogD (pH = 7.4): 1.5964489
• Log P: 1.7294198
• 摩尔折射率: 107.9341 cm^3
• 极化性: 38.348343 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: 6
• 质子供体: 0
• Log P: 0.46
• LOG S: -1.07
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 5