1-[4-(3-{[(4,6-dimethoxypyrimidin-2-yl)amino]methyl}pyridin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 395998
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: n1c(nc(cc1OC)OC)NCc1c(N2CCN(C(=O)C)CC2)nccc1
• Canonical SMILES: COc1cc(OC)nc(n1)NCc1cccnc1N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H24N6O3/c1-13(25)23-7-9-24(10-8-23)17-14(5-4-6-19-17)12-20-18-21-15(26-2)11-16(22-18)27-3/h4-6,11H,7-10,12H2,1-3H3,(H,20,21,22)
• InChIKey: OFBUZMKOSKNHMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-{[(4,6-dimethoxypyrimidin-2-yl)amino]methyl}pyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(3-{[(4,6-dimethoxypyrimidin-2-yl)amino]methyl}pyridin-2-yl)piperazin-1-yl]ethanone
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-4,6-dimethoxy-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.903344
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.64180917
• LogD (pH = 7.4): 1.3346907
• Log P: 1.3581882
• 摩尔折射率: 103.9346 cm^3
• 极化性: 37.975513 Å^3
• 极化表面积: 92.71 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: 6
• 质子供体: 1
• Log P: 0.48
• LOG S: -3.17
• 极化表面积: 92.71 Å^2
• 可自由旋转的化学键: 4