4-[3-(2-ethylphenoxy)azetidin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 639078
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(N2CC(C2)Oc2c(CC)cccc2)cc(nc1N)N1CCN(CC1)C
• Canonical SMILES: CCc1ccccc1OC1CN(C1)c1cc(nc(n1)N)N1CCN(CC1)C
• InChI: InChI=1S/C20H28N6O/c1-3-15-6-4-5-7-17(15)27-16-13-26(14-16)19-12-18(22-20(21)23-19)25-10-8-24(2)9-11-25/h4-7,12,16H,3,8-11,13-14H2,1-2H3,(H2,21,22,23)
• InChIKey: ABYJDYTVOAZMPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.018919
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7897927
• LogD (pH = 7.4): 3.2918227
• Log P: 3.6419997
• 摩尔折射率: 110.7986 cm^3
• 极化性: 40.62731 Å^3
• 极化表面积: 70.75 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: 1
• Log P: 3.18
• LOG S: -3.59
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 5