2-amino-6-{4-[2-methyl-2-(morpholin-4-yl)propyl]piperazin-1-yl}pyrimidin-4-ol

• ChemBase编号: 732859
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: n1c(N2CCN(CC(N3CCOCC3)(C)C)CC2)cc(nc1N)O
• Canonical SMILES: Oc1cc(nc(n1)N)N1CCN(CC1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C16H28N6O2/c1-16(2,22-7-9-24-10-8-22)12-20-3-5-21(6-4-20)13-11-14(23)19-15(17)18-13/h11H,3-10,12H2,1-2H3,(H3,17,18,19,23)
• InChIKey: PLAWAAZZXSXCRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{4-[2-methyl-2-(morpholin-4-yl)propyl]piperazin-1-yl}pyrimidin-4-ol
• IUPAC传统名: 2-amino-6-{4-[2-methyl-2-(morpholin-4-yl)propyl]piperazin-1-yl}pyrimidin-4-ol
• 别名: 2-amino-6-[4-(2-methyl-2-morpholin-4-ylpropyl)piperazin-1-yl]pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.55311
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.5012202
• LogD (pH = 7.4): 0.30457935
• Log P: 1.2374045
• 摩尔折射率: 96.6059 cm^3
• 极化性: 35.828003 Å^3
• 极化表面积: 90.98 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: 6
• 质子供体: 2
• Log P: 0.6
• LOG S: -1.16
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4