5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine

• ChemBase编号: 552073
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C19H24N4O2/c1-5-14-7-6-8-15(9-14)25-16-11-23(12-16)18(24)17-10-20-19(22(3)4)21-13(17)2/h6-10,16H,5,11-12H2,1-4H3
• InChIKey: QQOVBOKQIULBBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• IUPAC传统名: 5-[3-(3-ethylphenoxy)azetidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• 别名: 5-{[3-(3-ethylphenoxy)azetidin-1-yl]carbonyl}-N,N,4-trimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7552426
• LogD (pH = 7.4): 2.7561975
• Log P: 2.7562096
• 摩尔折射率: 98.4558 cm^3
• 极化性: 36.638466 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.87
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5