2-cyclopropyl-5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]pyrimidin-4-ol

• ChemBase编号: 439090
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)c2c(nc(nc2)C2CC2)O)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)c1cnc(nc1O)C1CC1
• InChI: InChI=1S/C19H21N3O3/c1-2-12-5-3-4-6-16(12)25-14-10-22(11-14)19(24)15-9-20-17(13-7-8-13)21-18(15)23/h3-6,9,13-14H,2,7-8,10-11H2,1H3,(H,20,21,23)
• InChIKey: ZVQQSAATPUXQCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]pyrimidin-4-ol
• IUPAC传统名: 2-cyclopropyl-5-[3-(2-ethylphenoxy)azetidine-1-carbonyl]pyrimidin-4-ol
• 别名: 2-cyclopropyl-5-{[3-(2-ethylphenoxy)azetidin-1-yl]carbonyl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.887268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9215615
• LogD (pH = 7.4): 3.9214275
• Log P: 3.921565
• 摩尔折射率: 93.8077 cm^3
• 极化性: 35.3962 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.79
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5