4-propyl-5-[2-(thiophen-2-yl)azetidine-1-carbonyl]pyrimidine

• ChemBase编号: 638273
• 分子式: C15H17N3OS
• 平均质量: 287.37998
• 单一同位素质量: 287.10923318
• SMILES: N1(C(=O)c2c(ncnc2)CCC)C(c2sccc2)CC1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCC1c1cccs1
• InChI: InChI=1S/C15H17N3OS/c1-2-4-12-11(9-16-10-17-12)15(19)18-7-6-13(18)14-5-3-8-20-14/h3,5,8-10,13H,2,4,6-7H2,1H3
• InChIKey: AQQPBANDSGZPMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-propyl-5-[2-(thiophen-2-yl)azetidine-1-carbonyl]pyrimidine
• IUPAC传统名: 4-propyl-5-[2-(thiophen-2-yl)azetidine-1-carbonyl]pyrimidine
• 别名: 4-propyl-5-{[2-(2-thienyl)azetidin-1-yl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.209743
• LogD (pH = 7.4): 2.2097588
• Log P: 2.209759
• 摩尔折射率: 79.4826 cm^3
• 极化性: 29.877853 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.29
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4