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

• ChemBase编号: 326088
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(ncc(s1)CN(Cc1cc(ncc1)C)C)N1CCOCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCOCC1)Cc1ccnc(c1)C
• InChI: InChI=1S/C16H22N4OS/c1-13-9-14(3-4-17-13)11-19(2)12-15-10-18-16(22-15)20-5-7-21-8-6-20/h3-4,9-10H,5-8,11-12H2,1-2H3
• InChIKey: SYKPLCPFOICSKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.078397475
• LogD (pH = 7.4): 1.5694169
• Log P: 1.917839
• 摩尔折射率: 89.6168 cm^3
• 极化性: 34.077263 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 0.36
• LOG S: 0.48
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5