2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 476844
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(CC(=O)N2CCN(c3ncccc3C)CC2)c(nc(nc1C)N)C
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccc1C)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C18H24N6O/c1-12-5-4-6-20-17(12)24-9-7-23(8-10-24)16(25)11-15-13(2)21-18(19)22-14(15)3/h4-6H,7-11H2,1-3H3,(H2,19,21,22)
• InChIKey: WGGLQGXVOAWKNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[4-(3-methylpyridin-2-yl)piperazin-1-yl]ethanone
• 别名: 4,6-dimethyl-5-{2-[4-(3-methyl-2-pyridinyl)-1-piperazinyl]-2-oxoethyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.973192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2613678
• LogD (pH = 7.4): 0.95122427
• Log P: 1.0689399
• 摩尔折射率: 99.2213 cm^3
• 极化性: 36.342785 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.25
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3