6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N2,N2-diethylpyrimidine-2,4-diamine

• ChemBase编号: 538385
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: n1c(nc(cc1N1C[C@@H](O[C@@H](C1)C)C)N)N(CC)CC
• Canonical SMILES: CCN(c1nc(cc(n1)N)N1C[C@H](C)O[C@@H](C1)C)CC
• InChI: InChI=1S/C14H25N5O/c1-5-18(6-2)14-16-12(15)7-13(17-14)19-8-10(3)20-11(4)9-19/h7,10-11H,5-6,8-9H2,1-4H3,(H2,15,16,17)/t10-,11+
• InChIKey: BVQPKPULQMPDEN-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N2,N2-diethylpyrimidine-2,4-diamine
• IUPAC传统名: 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N2,N2-diethylpyrimidine-2,4-diamine
• 别名: 6-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-N~2~,N~2~-diethylpyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4324148
• LogD (pH = 7.4): 2.5458665
• Log P: 2.6328638
• 摩尔折射率: 84.2622 cm^3
• 极化性: 30.335133 Å^3
• 极化表面积: 67.51 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: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -4.0
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 4