[1-(morpholin-4-yl)propan-2-yl]({[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl})amine

• ChemBase编号: 598711
• 分子式: C15H21N5OS
• 平均质量: 319.42514
• 单一同位素质量: 319.14668132
• SMILES: c1(nc(cs1)CNC(CN1CCOCC1)C)c1nccnc1
• Canonical SMILES: CC(CN1CCOCC1)NCc1csc(n1)c1nccnc1
• InChI: InChI=1S/C15H21N5OS/c1-12(10-20-4-6-21-7-5-20)18-8-13-11-22-15(19-13)14-9-16-2-3-17-14/h2-3,9,11-12,18H,4-8,10H2,1H3
• InChIKey: VFXXVHXXMXPEPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(morpholin-4-yl)propan-2-yl]({[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl})amine
• IUPAC传统名: [1-(morpholin-4-yl)propan-2-yl]({[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl})amine
• 别名: (1-methyl-2-morpholin-4-ylethyl)[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.011617
• LogD (pH = 7.4): -0.236224
• Log P: 0.46385413
• 摩尔折射率: 95.9204 cm^3
• 极化性: 34.357635 Å^3
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.71
• LOG S: -1.13
• 极化表面积: 63.17 Å^2
• 可自由旋转的化学键: 6