[(2-cyclohexylpyrimidin-5-yl)methyl](ethyl)(oxan-4-ylmethyl)amine

• ChemBase编号: 380587
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: c1(ncc(cn1)CN(CC1CCOCC1)CC)C1CCCCC1
• Canonical SMILES: CCN(Cc1cnc(nc1)C1CCCCC1)CC1CCOCC1
• InChI: InChI=1S/C19H31N3O/c1-2-22(14-16-8-10-23-11-9-16)15-17-12-20-19(21-13-17)18-6-4-3-5-7-18/h12-13,16,18H,2-11,14-15H2,1H3
• InChIKey: RGHSHRGITUVMKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-cyclohexylpyrimidin-5-yl)methyl](ethyl)(oxan-4-ylmethyl)amine
• IUPAC传统名: [(2-cyclohexylpyrimidin-5-yl)methyl](ethyl)(oxan-4-ylmethyl)amine
• 别名: N-[(2-cyclohexylpyrimidin-5-yl)methyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.13503553
• LogD (pH = 7.4): 1.5040318
• Log P: 3.1549168
• 摩尔折射率: 95.1337 cm^3
• 极化性: 36.846504 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -2.85
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6