4-[3-(2-methoxyphenoxy)azetidin-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine

• ChemBase编号: 585510
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1c(N2CC(C2)Oc2c(OC)cccc2)cc(nc1N)N1CCOCC1
• Canonical SMILES: COc1ccccc1OC1CN(C1)c1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C18H23N5O3/c1-24-14-4-2-3-5-15(14)26-13-11-23(12-13)17-10-16(20-18(19)21-17)22-6-8-25-9-7-22/h2-5,10,13H,6-9,11-12H2,1H3,(H2,19,20,21)
• InChIKey: LBTDALYKOPSMEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-methoxyphenoxy)azetidin-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-[3-(2-methoxyphenoxy)azetidin-1-yl]-6-(morpholin-4-yl)pyrimidin-2-amine
• 别名: 4-[3-(2-methoxyphenoxy)azetidin-1-yl]-6-morpholin-4-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.015932
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.2403641
• LogD (pH = 7.4): 2.369026
• Log P: 2.4607184
• 摩尔折射率: 100.644 cm^3
• 极化性: 36.900005 Å^3
• 极化表面积: 85.97 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: 2.5
• LOG S: -3.94
• 极化表面积: 85.97 Å^2
• 可自由旋转的化学键: 5