4-(morpholin-4-yl)-6-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-2-amine

• ChemBase编号: 648546
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1c(cc(nc1N)N1CCN(CC1)CCc1ccccc1)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C20H28N6O/c21-20-22-18(16-19(23-20)26-12-14-27-15-13-26)25-10-8-24(9-11-25)7-6-17-4-2-1-3-5-17/h1-5,16H,6-15H2,(H2,21,22,23)
• InChIKey: TVELNHAPNQMXKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(morpholin-4-yl)-6-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-(morpholin-4-yl)-6-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-2-amine
• 别名: 4-morpholin-4-yl-6-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.019974
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.44224545
• LogD (pH = 7.4): 2.235143
• Log P: 2.9463518
• 摩尔折射率: 111.3451 cm^3
• 极化性: 40.64266 Å^3
• 极化表面积: 70.75 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.83
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 5