N-ethyl-5-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}pyrimidin-2-amine

• ChemBase编号: 753306
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: N1(C(=O)c2cnc(nc2)NCC)CC(C1)OCc1c(F)cccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1CC(C1)OCc1ccccc1F
• InChI: InChI=1S/C17H19FN4O2/c1-2-19-17-20-7-13(8-21-17)16(23)22-9-14(10-22)24-11-12-5-3-4-6-15(12)18/h3-8,14H,2,9-11H2,1H3,(H,19,20,21)
• InChIKey: SCFFTQIQXRRYHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{3-[(2-fluorophenyl)methoxy]azetidine-1-carbonyl}pyrimidin-2-amine
• 别名: N-ethyl-5-({3-[(2-fluorobenzyl)oxy]-1-azetidinyl}carbonyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.3180895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5644547
• LogD (pH = 7.4): 1.5645405
• Log P: 1.5645417
• 摩尔折射率: 90.0562 cm^3
• 极化性: 32.835278 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.1
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6