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

• ChemBase编号: 617075
• 分子式: C18H17N5
• 平均质量: 303.36108
• 单一同位素质量: 303.14839557
• SMILES: N1(CC(C1)c1cnccc1)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)c1ncc(cn1)CN1CC(C1)c1cccnc1
• InChI: InChI=1S/C18H17N5/c1-2-7-20-17(5-1)18-21-8-14(9-22-18)11-23-12-16(13-23)15-4-3-6-19-10-15/h1-10,16H,11-13H2
• InChIKey: TVAQXGNSZUKIEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-yl)-5-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(pyridin-2-yl)-5-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}pyrimidine
• 别名: 2-(2-pyridinyl)-5-{[3-(3-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): -0.17115985
• LogD (pH = 7.4): 1.4593987
• Log P: 1.787822
• 摩尔折射率: 99.3981 cm^3
• 极化性: 34.722965 Å^3
• 极化表面积: 54.8 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: 0.79
• LOG S: 0.22
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4