4-{4-[(2-methoxypyridin-3-yl)methyl]piperazin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase编号: 416992
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1c(N2CCN(Cc3c(nccc3)OC)CC2)cc(nc1N)C
• Canonical SMILES: COc1ncccc1CN1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C16H22N6O/c1-12-10-14(20-16(17)19-12)22-8-6-21(7-9-22)11-13-4-3-5-18-15(13)23-2/h3-5,10H,6-9,11H2,1-2H3,(H2,17,19,20)
• InChIKey: FYNWKLMZGOFEQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-methoxypyridin-3-yl)methyl]piperazin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[(2-methoxypyridin-3-yl)methyl]piperazin-1-yl}-6-methylpyrimidin-2-amine
• 别名: 4-{4-[(2-methoxypyridin-3-yl)methyl]piperazin-1-yl}-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.019035
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.366699
• LogD (pH = 7.4): 0.7796669
• Log P: 1.5241736
• 摩尔折射率: 91.9848 cm^3
• 极化性: 33.802025 Å^3
• 极化表面积: 80.4 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: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -1.69
• 极化表面积: 80.4 Å^2
• 可自由旋转的化学键: 4