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

• ChemBase编号: 654152
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: N1(CC(C1)c1ncccc1)Cc1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)CN1CC(C1)c1ccccn1
• InChI: InChI=1S/C14H16N4O/c1-19-14-16-6-11(7-17-14)8-18-9-12(10-18)13-4-2-3-5-15-13/h2-7,12H,8-10H2,1H3
• InChIKey: IYOVIJIQNWEWHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{[3-(pyridin-2-yl)azetidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-methoxy-5-{[3-(pyridin-2-yl)azetidin-1-yl]methyl}pyrimidine
• 别名: 2-methoxy-5-{[3-(2-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): -0.17826357
• LogD (pH = 7.4): 1.0258497
• Log P: 1.1183245
• 摩尔折射率: 72.395 cm^3
• 极化性: 27.84199 Å^3
• 极化表面积: 51.14 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: 5
• 质子供体: 0
• Log P: -0.22
• LOG S: 0.59
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 4