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

• ChemBase编号: 433430
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: N1(C(=O)CN2CCN(c3ncccn3)CC2)C(c2sccc2)CC1
• Canonical SMILES: O=C(N1CCC1c1cccs1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H21N5OS/c23-16(22-7-4-14(22)15-3-1-12-24-15)13-20-8-10-21(11-9-20)17-18-5-2-6-19-17/h1-3,5-6,12,14H,4,7-11,13H2
• InChIKey: WJTMSSOGQCZSQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9178334
• LogD (pH = 7.4): 1.3770996
• Log P: 1.387634
• 摩尔折射率: 94.9163 cm^3
• 极化性: 35.794624 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.6
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4