{[2-(morpholin-4-yl)pyridin-3-yl]methyl}[(trimethylpyrazin-2-yl)methyl]amine

• ChemBase编号: 696135
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: n1c(c(nc(c1C)C)C)CNCc1c(N2CCOCC2)nccc1
• Canonical SMILES: Cc1nc(C)c(nc1CNCc1cccnc1N1CCOCC1)C
• InChI: InChI=1S/C18H25N5O/c1-13-14(2)22-17(15(3)21-13)12-19-11-16-5-4-6-20-18(16)23-7-9-24-10-8-23/h4-6,19H,7-12H2,1-3H3
• InChIKey: DJTNBQHLYJCFAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(morpholin-4-yl)pyridin-3-yl]methyl}[(trimethylpyrazin-2-yl)methyl]amine
• IUPAC传统名: {[2-(morpholin-4-yl)pyridin-3-yl]methyl}[(trimethylpyrazin-2-yl)methyl]amine
• 别名: 1-[2-(4-morpholinyl)-3-pyridinyl]-N-[(3,5,6-trimethyl-2-pyrazinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0731506
• LogD (pH = 7.4): 0.38736993
• Log P: 0.5626338
• 摩尔折射率: 94.5168 cm^3
• 极化性: 36.197903 Å^3
• 极化表面积: 63.17 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: 0.48
• LOG S: -2.88
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 5