4-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}pyrimidine

• ChemBase编号: 541430
• 分子式: C15H17N3O
• 平均质量: 255.31498
• 单一同位素质量: 255.13716218
• SMILES: N1(c2ncncc2)CC(C1)OCc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1COC1CN(C1)c1ccncn1
• InChI: InChI=1S/C15H17N3O/c1-12-4-2-3-5-13(12)10-19-14-8-18(9-14)15-6-7-16-11-17-15/h2-7,11,14H,8-10H2,1H3
• InChIKey: RTDRYQIBYDRHCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}pyrimidine
• IUPAC传统名: 4-{3-[(2-methylphenyl)methoxy]azetidin-1-yl}pyrimidine
• 别名: 4-{3-[(2-methylbenzyl)oxy]azetidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6541693
• LogD (pH = 7.4): 2.8286037
• Log P: 2.831398
• 摩尔折射率: 75.8629 cm^3
• 极化性: 28.356602 Å^3
• 极化表面积: 38.25 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: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.7
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4