N-[2,2-dimethyl-3-(morpholin-4-yl)propyl]pyrazin-2-amine

• ChemBase编号: 394754
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: N1(CC(CNc2nccnc2)(C)C)CCOCC1
• Canonical SMILES: CC(CN1CCOCC1)(CNc1nccnc1)C
• InChI: InChI=1S/C13H22N4O/c1-13(2,11-17-5-7-18-8-6-17)10-16-12-9-14-3-4-15-12/h3-4,9H,5-8,10-11H2,1-2H3,(H,15,16)
• InChIKey: YOKACYGZKLMZLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2,2-dimethyl-3-(morpholin-4-yl)propyl]pyrazin-2-amine
• IUPAC传统名: N-[2,2-dimethyl-3-(morpholin-4-yl)propyl]pyrazin-2-amine
• 别名: N-[2,2-dimethyl-3-(4-morpholinyl)propyl]-2-pyrazinamine

理论计算性质

JChem

• LogD (pH = 7.4): 0.2515955
• Log P: 0.43691558
• 摩尔折射率: 72.9698 cm^3
• 极化性: 27.739105 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.795507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1938587

Provided by Chembridge

• Log P: 1.78
• LOG S: -1.54
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1