6-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-N,N-dimethylpyrazin-2-amine

• ChemBase编号: 793597
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: n1c(N2CCC(N3C[C@H](O[C@H](C3)C)C)CC2)cncc1N(C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)c1cncc(n1)N(C)C
• InChI: InChI=1S/C17H29N5O/c1-13-11-22(12-14(2)23-13)15-5-7-21(8-6-15)17-10-18-9-16(19-17)20(3)4/h9-10,13-15H,5-8,11-12H2,1-4H3/t13-,14+
• InChIKey: PWGGFHGAKOOEOL-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-N,N-dimethylpyrazin-2-amine
• IUPAC传统名: 6-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-N,N-dimethylpyrazin-2-amine
• 别名: 6-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-N,N-dimethyl-2-pyrazinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9068885
• LogD (pH = 7.4): 0.8613666
• Log P: 1.5843594
• 摩尔折射率: 94.5916 cm^3
• 极化性: 35.516556 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.7
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 3