6-(methoxymethyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrimidin-4-amine

• ChemBase编号: 752276
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(ncnc(c1)COC)NC(Cc1ncccc1C)C
• Canonical SMILES: COCc1ncnc(c1)NC(Cc1ncccc1C)C
• InChI: InChI=1S/C15H20N4O/c1-11-5-4-6-16-14(11)7-12(2)19-15-8-13(9-20-3)17-10-18-15/h4-6,8,10,12H,7,9H2,1-3H3,(H,17,18,19)
• InChIKey: ULOKCHRCLOWXAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(methoxymethyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrimidin-4-amine
• IUPAC传统名: 6-(methoxymethyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]pyrimidin-4-amine
• 别名: 6-(methoxymethyl)-N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.334614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.337179
• LogD (pH = 7.4): 1.8176844
• Log P: 1.8295015
• 摩尔折射率: 80.3674 cm^3
• 极化性: 29.951391 Å^3
• 极化表面积: 59.93 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: 1
• Log P: 1.69
• LOG S: -1.02
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6