N-(1,4-dioxan-2-ylmethyl)-N,6-dimethyl-2-phenylpyrimidin-4-amine

• ChemBase编号: 560920
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1c(cc(nc1c1ccccc1)C)N(CC1OCCOC1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N(CC1COCCO1)C
• InChI: InChI=1S/C17H21N3O2/c1-13-10-16(20(2)11-15-12-21-8-9-22-15)19-17(18-13)14-6-4-3-5-7-14/h3-7,10,15H,8-9,11-12H2,1-2H3
• InChIKey: PMFAUJZNUBCGBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-N,6-dimethyl-2-phenylpyrimidin-4-amine
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-N,6-dimethyl-2-phenylpyrimidin-4-amine
• 别名: N-(1,4-dioxan-2-ylmethyl)-N,6-dimethyl-2-phenylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3134255
• LogD (pH = 7.4): 3.0505779
• Log P: 3.0766225
• 摩尔折射率: 97.2552 cm^3
• 极化性: 33.415188 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: 2.75
• LOG S: -3.73
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4