5-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 424662
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(ncc(CN2CC(Oc3c(cccc3C)C)C2)cn1)N1CCCC1
• Canonical SMILES: Cc1cccc(c1OC1CN(C1)Cc1cnc(nc1)N1CCCC1)C
• InChI: InChI=1S/C20H26N4O/c1-15-6-5-7-16(2)19(15)25-18-13-23(14-18)12-17-10-21-20(22-11-17)24-8-3-4-9-24/h5-7,10-11,18H,3-4,8-9,12-14H2,1-2H3
• InChIKey: JFLWPIGHTLAYJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 5-{[3-(2,6-dimethylphenoxy)-1-azetidinyl]methyl}-2-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2660484
• LogD (pH = 7.4): 3.7320986
• Log P: 3.7428942
• 摩尔折射率: 101.5164 cm^3
• 极化性: 38.27982 Å^3
• 极化表面积: 41.49 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: 3.32
• LOG S: -3.5
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5