1-[3-(pyridin-3-yl)azetidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 594398
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)CC(C1)c1cnccc1
• Canonical SMILES: O=C(N1CC(C1)c1cccnc1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H22N6O/c25-17(24-12-16(13-24)15-3-1-4-19-11-15)14-22-7-9-23(10-8-22)18-20-5-2-6-21-18/h1-6,11,16H,7-10,12-14H2
• InChIKey: YLLLWOGESWUYMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(pyridin-3-yl)azetidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[3-(pyridin-3-yl)azetidin-1-yl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethanone
• 别名: 2-(4-{2-oxo-2-[3-(3-pyridinyl)-1-azetidinyl]ethyl}-1-piperazinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.620502
• LogD (pH = 7.4): 0.067331314
• Log P: 0.085967645
• 摩尔折射率: 96.0981 cm^3
• 极化性: 36.22928 Å^3
• 极化表面积: 65.46 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: 0.99
• LOG S: -1.21
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4