2-(methoxymethyl)-5-{[3-(pyridin-4-yl)azetidin-1-yl]methyl}pyrimidine

• ChemBase编号: 386592
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: N1(CC(C1)c1ccncc1)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1CC(C1)c1ccncc1
• InChI: InChI=1S/C15H18N4O/c1-20-11-15-17-6-12(7-18-15)8-19-9-14(10-19)13-2-4-16-5-3-13/h2-7,14H,8-11H2,1H3
• InChIKey: SYIQJMXGWVUENU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-5-{[3-(pyridin-4-yl)azetidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(methoxymethyl)-5-{[3-(pyridin-4-yl)azetidin-1-yl]methyl}pyrimidine
• 别名: 2-(methoxymethyl)-5-{[3-(4-pyridinyl)-1-azetidinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.064921
• LogD (pH = 7.4): 0.39349446
• Log P: 0.5615666
• 摩尔折射率: 77.5937 cm^3
• 极化性: 29.68506 Å^3
• 极化表面积: 51.14 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: 0
• Log P: -0.65
• LOG S: 0.57
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5