5-[3-(pyridin-2-yl)azetidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 794804
• 分子式: C18H15N5O
• 平均质量: 317.3446
• 单一同位素质量: 317.12766013
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)CC(C1)c1ncccc1
• Canonical SMILES: O=C(N1CC(C1)c1ccccn1)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C18H15N5O/c24-18(23-11-15(12-23)16-5-1-2-7-20-16)14-9-21-17(22-10-14)13-4-3-6-19-8-13/h1-10,15H,11-12H2
• InChIKey: RZAUDOXELYHXDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(pyridin-2-yl)azetidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-[3-(pyridin-2-yl)azetidine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• 别名: 2-pyridin-3-yl-5-[(3-pyridin-2-ylazetidin-1-yl)carbonyl]pyrimidine

理论计算性质

JChem

• 摩尔折射率: 99.5691 cm^3
• 极化性: 34.246517 Å^3
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0080644
• LogD (pH = 7.4): 1.0490079
• Log P: 1.0495486

Provided by Chembridge

• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: -0.51
• LOG S: -1.09