4-{[3-(2-methyl-5-propylpyrimidin-4-yl)phenyl]methyl}morpholine

• ChemBase编号: 485160
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(nc(ncc1CCC)C)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: CCCc1cnc(nc1c1cccc(c1)CN1CCOCC1)C
• InChI: InChI=1S/C19H25N3O/c1-3-5-18-13-20-15(2)21-19(18)17-7-4-6-16(12-17)14-22-8-10-23-11-9-22/h4,6-7,12-13H,3,5,8-11,14H2,1-2H3
• InChIKey: BMQFZCBKZIEKOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-methyl-5-propylpyrimidin-4-yl)phenyl]methyl}morpholine
• IUPAC传统名: 4-{[3-(2-methyl-5-propylpyrimidin-4-yl)phenyl]methyl}morpholine
• 别名: 4-[3-(2-methyl-5-propylpyrimidin-4-yl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0934474
• LogD (pH = 7.4): 3.4405603
• Log P: 3.5784647
• 摩尔折射率: 93.9713 cm^3
• 极化性: 37.441193 Å^3
• 极化表面积: 38.25 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: 3.29
• LOG S: -3.27
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5