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

• ChemBase编号: 700030
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(ncc(CN2CC(Oc3c(OC)cccc3)C2)cn1)N1CCCC1
• Canonical SMILES: COc1ccccc1OC1CN(C1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C19H24N4O2/c1-24-17-6-2-3-7-18(17)25-16-13-22(14-16)12-15-10-20-19(21-11-15)23-8-4-5-9-23/h2-3,6-7,10-11,16H,4-5,8-9,12-14H2,1H3
• InChIKey: CSHLFBMAXNGRAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2258284
• LogD (pH = 7.4): 2.5521326
• Log P: 2.5583801
• 摩尔折射率: 97.8972 cm^3
• 极化性: 37.26607 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.57
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6