N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-6-(methoxymethyl)pyrimidin-4-amine

• ChemBase编号: 492988
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: c1(nc(cc(n1)C)C)CCNc1ncnc(c1)COC
• Canonical SMILES: COCc1ncnc(c1)NCCc1nc(C)cc(n1)C
• InChI: InChI=1S/C14H19N5O/c1-10-6-11(2)19-13(18-10)4-5-15-14-7-12(8-20-3)16-9-17-14/h6-7,9H,4-5,8H2,1-3H3,(H,15,16,17)
• InChIKey: XMCGZBICJMROQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-6-(methoxymethyl)pyrimidin-4-amine
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-6-(methoxymethyl)pyrimidin-4-amine
• 别名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-6-(methoxymethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.960245
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9435229
• LogD (pH = 7.4): 0.9712415
• Log P: 0.97160095
• 摩尔折射率: 78.9445 cm^3
• 极化性: 28.9933 Å^3
• 极化表面积: 72.82 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: 0.94
• LOG S: -1.7
• 极化表面积: 72.82 Å^2
• 可自由旋转的化学键: 6