6-methoxy-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methylpyrimidin-4-amine

• ChemBase编号: 556834
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(c(ncc(c1OC)C)CN(c1cc(ncn1)OC)C)C
• Canonical SMILES: COc1ncnc(c1)N(Cc1ncc(c(c1C)OC)C)C
• InChI: InChI=1S/C15H20N4O2/c1-10-7-16-12(11(2)15(10)21-5)8-19(3)13-6-14(20-4)18-9-17-13/h6-7,9H,8H2,1-5H3
• InChIKey: PCFDBECVAGPDEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methylpyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methylpyrimidin-4-amine
• 别名: 6-methoxy-N-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6286029
• LogD (pH = 7.4): 2.5885022
• Log P: 2.6464672
• 摩尔折射率: 82.7202 cm^3
• 极化性: 30.627245 Å^3
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.02
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 5