methyl[1-(3-methylpyridin-2-yl)propan-2-yl]{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine

• ChemBase编号: 380341
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(ncc(s1)CN(C(Cc1ncccc1C)C)C)N1CCOCC1
• Canonical SMILES: CN(C(Cc1ncccc1C)C)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C18H26N4OS/c1-14-5-4-6-19-17(14)11-15(2)21(3)13-16-12-20-18(24-16)22-7-9-23-10-8-22/h4-6,12,15H,7-11,13H2,1-3H3
• InChIKey: YCRSESILZAJFIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[1-(3-methylpyridin-2-yl)propan-2-yl]{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[1-(3-methylpyridin-2-yl)propan-2-yl]{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}amine
• 别名: N-methyl-1-(3-methylpyridin-2-yl)-N-[(2-morpholin-4-yl-1,3-thiazol-5-yl)methyl]propan-2-amine

理论计算性质

JChem

• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.15508747
• LogD (pH = 7.4): 1.9303939
• Log P: 3.03495
• 摩尔折射率: 98.6625 cm^3
• 极化性: 37.68268 Å^3

Provided by Chembridge

• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 0.94
• LOG S: -0.22