6-methoxy-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]pyrimidin-4-amine

• ChemBase编号: 395624
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: c1(ncnc(c1)OC)NC(CN1CCOCC1)(C)C
• Canonical SMILES: COc1ncnc(c1)NC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C13H22N4O2/c1-13(2,9-17-4-6-19-7-5-17)16-11-8-12(18-3)15-10-14-11/h8,10H,4-7,9H2,1-3H3,(H,14,15,16)
• InChIKey: PLFVGMCMRPVHBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-[2-methyl-1-(morpholin-4-yl)propan-2-yl]pyrimidin-4-amine
• 别名: N-(1,1-dimethyl-2-morpholin-4-ylethyl)-6-methoxypyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.706146
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.31315362
• LogD (pH = 7.4): 0.94865364
• Log P: 1.0510532
• 摩尔折射率: 76.1569 cm^3
• 极化性: 28.430498 Å^3
• 极化表面积: 59.51 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: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.17
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5