2-tert-butyl-5-[2-(thiophen-2-yl)azetidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 366672
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: N1(C(=O)c2c(nc(nc2)C(C)(C)C)O)C(c2sccc2)CC1
• Canonical SMILES: O=C(N1CCC1c1cccs1)c1cnc(nc1O)C(C)(C)C
• InChI: InChI=1S/C16H19N3O2S/c1-16(2,3)15-17-9-10(13(20)18-15)14(21)19-7-6-11(19)12-5-4-8-22-12/h4-5,8-9,11H,6-7H2,1-3H3,(H,17,18,20)
• InChIKey: OFNRHVGBGXMFAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.87409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1732144
• LogD (pH = 7.4): 4.173076
• Log P: 4.173218
• 摩尔折射率: 86.2844 cm^3
• 极化性: 32.35066 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.45
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3