4-[4-ethyl-6-(oxan-2-ylmethyl)pyrimidin-2-yl]morpholine

• ChemBase编号: 553720
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: c1(nc(cc(n1)CC)CC1OCCCC1)N1CCOCC1
• Canonical SMILES: CCc1cc(CC2CCCCO2)nc(n1)N1CCOCC1
• InChI: InChI=1S/C16H25N3O2/c1-2-13-11-14(12-15-5-3-4-8-21-15)18-16(17-13)19-6-9-20-10-7-19/h11,15H,2-10,12H2,1H3
• InChIKey: YPUYSPVLIKVTKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-6-(oxan-2-ylmethyl)pyrimidin-2-yl]morpholine
• IUPAC传统名: 4-[4-ethyl-6-(oxan-2-ylmethyl)pyrimidin-2-yl]morpholine
• 别名: 4-[4-ethyl-6-(tetrahydro-2H-pyran-2-ylmethyl)pyrimidin-2-yl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.527425
• LogD (pH = 7.4): 2.5540154
• Log P: 2.5543654
• 摩尔折射率: 82.9463 cm^3
• 极化性: 31.553505 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.23
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4