N,6-dimethyl-N-[(3-methyloxetan-3-yl)methyl]-2-phenylpyrimidin-4-amine

• ChemBase编号: 620571
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: n1c(cc(nc1c1ccccc1)C)N(CC1(COC1)C)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N(CC1(C)COC1)C
• InChI: InChI=1S/C17H21N3O/c1-13-9-15(20(3)10-17(2)11-21-12-17)19-16(18-13)14-7-5-4-6-8-14/h4-9H,10-12H2,1-3H3
• InChIKey: CJUKHICCOZVLNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-[(3-methyloxetan-3-yl)methyl]-2-phenylpyrimidin-4-amine
• IUPAC传统名: N,6-dimethyl-N-[(3-methyloxetan-3-yl)methyl]-2-phenylpyrimidin-4-amine
• 别名: N,6-dimethyl-N-[(3-methyloxetan-3-yl)methyl]-2-phenylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8751907
• LogD (pH = 7.4): 3.6285174
• Log P: 3.655638
• 摩尔折射率: 95.6486 cm^3
• 极化性: 32.735508 Å^3
• 极化表面积: 38.25 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: 3
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.69
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4