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

• ChemBase编号: 405845
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: c1(ncnc(c1)COC)NC(c1ncccc1)COC
• Canonical SMILES: COCC(c1ccccn1)Nc1ncnc(c1)COC
• InChI: InChI=1S/C14H18N4O2/c1-19-8-11-7-14(17-10-16-11)18-13(9-20-2)12-5-3-4-6-15-12/h3-7,10,13H,8-9H2,1-2H3,(H,16,17,18)
• InChIKey: YPLKFQYSKXEQJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.444615
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.81274575
• LogD (pH = 7.4): 0.82728505
• Log P: 0.8274731
• 摩尔折射率: 76.9968 cm^3
• 极化性: 28.96453 Å^3
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: 0.56
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 7