N-[(4-methoxypyridin-2-yl)methyl]-2,5,6-trimethylpyrimidin-4-amine

• ChemBase编号: 710519
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: c1(nc(nc(c1C)C)C)NCc1nccc(c1)OC
• Canonical SMILES: COc1ccnc(c1)CNc1nc(C)nc(c1C)C
• InChI: InChI=1S/C14H18N4O/c1-9-10(2)17-11(3)18-14(9)16-8-12-7-13(19-4)5-6-15-12/h5-7H,8H2,1-4H3,(H,16,17,18)
• InChIKey: FSXPYJDQGQVGPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxypyridin-2-yl)methyl]-2,5,6-trimethylpyrimidin-4-amine
• IUPAC传统名: N-[(4-methoxypyridin-2-yl)methyl]-2,5,6-trimethylpyrimidin-4-amine
• 别名: N-[(4-methoxypyridin-2-yl)methyl]-2,5,6-trimethylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.769648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4567395
• LogD (pH = 7.4): 1.7853534
• Log P: 1.8933455
• 摩尔折射率: 75.8834 cm^3
• 极化性: 28.017876 Å^3
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.38
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 4