1-[4-(3-{[(2-methyl-5-propylpyrimidin-4-yl)amino]methyl}pyridin-2-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 616618
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(c(cnc1C)CCC)NCc1c(N2CCN(C(=O)C)CC2)nccc1
• Canonical SMILES: CCCc1cnc(nc1NCc1cccnc1N1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C20H28N6O/c1-4-6-17-13-22-15(2)24-19(17)23-14-18-7-5-8-21-20(18)26-11-9-25(10-12-26)16(3)27/h5,7-8,13H,4,6,9-12,14H2,1-3H3,(H,22,23,24)
• InChIKey: QTXFFODPQXMRFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-{[(2-methyl-5-propylpyrimidin-4-yl)amino]methyl}pyridin-2-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(3-{[(2-methyl-5-propylpyrimidin-4-yl)amino]methyl}pyridin-2-yl)piperazin-1-yl]ethanone
• 别名: N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-2-methyl-5-propylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.42891
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1242367
• LogD (pH = 7.4): 2.4926932
• Log P: 2.5392678
• 摩尔折射率: 109.6163 cm^3
• 极化性: 40.092243 Å^3
• 极化表面积: 74.25 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.32
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6