6-methoxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 358338
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: c1(ncnc(c1)OC)NC(c1ncccc1)COC
• Canonical SMILES: COCC(c1ccccn1)Nc1ncnc(c1)OC
• InChI: InChI=1S/C13H16N4O2/c1-18-8-11(10-5-3-4-6-14-10)17-12-7-13(19-2)16-9-15-12/h3-7,9,11H,8H2,1-2H3,(H,15,16,17)
• InChIKey: AZVOVFKUMUNCSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-[2-methoxy-1-(pyridin-2-yl)ethyl]pyrimidin-4-amine
• 别名: 6-methoxy-N-(2-methoxy-1-pyridin-2-ylethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.121379
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.229431
• LogD (pH = 7.4): 1.3059437
• Log P: 1.3070108
• 摩尔折射率: 72.7286 cm^3
• 极化性: 27.119318 Å^3
• 极化表面积: 69.16 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: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -0.72
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 6