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

• ChemBase编号: 720767
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C18H22N4O3/c1-12-14(9-19-18(20-12)21(2)3)17(23)22-10-13(11-22)25-16-8-6-5-7-15(16)24-4/h5-9,13H,10-11H2,1-4H3
• InChIKey: MOPOBDVDZKEIPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• IUPAC传统名: 5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• 别名: 5-{[3-(2-methoxyphenoxy)-1-azetidinyl]carbonyl}-N,N,4-trimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6395812
• LogD (pH = 7.4): 1.6405362
• Log P: 1.6405483
• 摩尔折射率: 95.2768 cm^3
• 极化性: 35.57417 Å^3
• 极化表面积: 67.79 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: 0
• Log P: 1.39
• LOG S: -2.88
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5