3-[(2-aminopyrimidin-5-yl)methyl]-1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-methylurea

• ChemBase编号: 649688
• 分子式: C16H18F3N5O2
• 平均质量: 369.3416296
• 单一同位素质量: 369.1412595
• SMILES: c1(C(F)(F)F)cc(NC(=O)N(Cc2cnc(nc2)N)C)ccc1OCC
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)NC(=O)N(Cc1cnc(nc1)N)C
• InChI: InChI=1S/C16H18F3N5O2/c1-3-26-13-5-4-11(6-12(13)16(17,18)19)23-15(25)24(2)9-10-7-21-14(20)22-8-10/h4-8H,3,9H2,1-2H3,(H,23,25)(H2,20,21,22)
• InChIKey: HETVPOTZEDRMDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-aminopyrimidin-5-yl)methyl]-1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-methylurea
• IUPAC传统名: 3-[(2-aminopyrimidin-5-yl)methyl]-1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-methylurea
• 别名: N-[(2-aminopyrimidin-5-yl)methyl]-N'-[4-ethoxy-3-(trifluoromethyl)phenyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.737026
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0501838
• LogD (pH = 7.4): 2.0525405
• Log P: 2.0525708
• 摩尔折射率: 92.4999 cm^3
• 极化性: 32.70236 Å^3
• 极化表面积: 93.37 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: 2
• Log P: 2.51
• LOG S: -4.04
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 6