N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-6-methoxypyrimidin-4-amine

• ChemBase编号: 635707
• 分子式: C14H14N6O
• 平均质量: 282.30056
• 单一同位素质量: 282.1229091
• SMILES: n1(c2c(CNc3ncnc(c3)OC)cccn2)cncc1
• Canonical SMILES: COc1ncnc(c1)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C14H14N6O/c1-21-13-7-12(18-9-19-13)17-8-11-3-2-4-16-14(11)20-6-5-15-10-20/h2-7,9-10H,8H2,1H3,(H,17,18,19)
• InChIKey: XYQJSNFSMKKZPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-6-methoxypyrimidin-4-amine
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-6-methoxypyrimidin-4-amine
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-6-methoxypyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.872526
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8803715
• LogD (pH = 7.4): 1.3930992
• Log P: 1.4181801
• 摩尔折射率: 90.7239 cm^3
• 极化性: 29.160814 Å^3
• 极化表面积: 77.75 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: 1
• Log P: 0.97
• LOG S: -2.09
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 5