2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase编号: 466862
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(C(=O)Cc2c(nc(nc2C)N)C)CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C18H22N4O3/c1-11-14(12(2)21-18(19)20-11)8-17(23)22-9-13(10-22)25-16-7-5-4-6-15(16)24-3/h4-7,13H,8-10H2,1-3H3,(H2,19,20,21)
• InChIKey: KKFHZCCNTGPULF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[3-(2-methoxyphenoxy)azetidin-1-yl]ethanone
• 别名: 5-{2-[3-(2-methoxyphenoxy)-1-azetidinyl]-2-oxoethyl}-4,6-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6439571
• LogD (pH = 7.4): 0.8124664
• Log P: 0.81511414
• 摩尔折射率: 94.1915 cm^3
• 极化性: 35.704746 Å^3
• 极化表面积: 90.57 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: 1.03
• LOG S: -2.58
• 极化表面积: 90.57 Å^2
• 可自由旋转的化学键: 5