3-{[6-(methoxymethyl)pyrimidin-4-yl](methyl)amino}-1-phenylpropan-1-ol

• ChemBase编号: 685416
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(cc(ncn1)COC)N(CCC(c1ccccc1)O)C
• Canonical SMILES: COCc1ncnc(c1)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C16H21N3O2/c1-19(16-10-14(11-21-2)17-12-18-16)9-8-15(20)13-6-4-3-5-7-13/h3-7,10,12,15,20H,8-9,11H2,1-2H3
• InChIKey: LIWZCJDTUWOVBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[6-(methoxymethyl)pyrimidin-4-yl](methyl)amino}-1-phenylpropan-1-ol
• IUPAC传统名: 3-{[6-(methoxymethyl)pyrimidin-4-yl](methyl)amino}-1-phenylpropan-1-ol
• 别名: 3-[[6-(methoxymethyl)pyrimidin-4-yl](methyl)amino]-1-phenylpropan-1-ol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.19
• 极化表面积: 58.48 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.442725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8500968
• LogD (pH = 7.4): 1.8634108
• Log P: 1.8635833
• 摩尔折射率: 83.9498 cm^3
• 极化性: 31.618357 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 7