5-{[3-(2-methoxyphenoxy)azetidin-1-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 592893
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: N1(CC(Oc2c(OC)cccc2)C1)Cc1cnc(nc1)N
• Canonical SMILES: COc1ccccc1OC1CN(C1)Cc1cnc(nc1)N
• InChI: InChI=1S/C15H18N4O2/c1-20-13-4-2-3-5-14(13)21-12-9-19(10-12)8-11-6-17-15(16)18-7-11/h2-7,12H,8-10H2,1H3,(H2,16,17,18)
• InChIKey: NRUHGIRZHMEXRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.580511
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.87626463
• LogD (pH = 7.4): 1.2091826
• Log P: 1.2156128
• 摩尔折射率: 80.628 cm^3
• 极化性: 30.63299 Å^3
• 极化表面积: 73.5 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: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.35
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 5