[1-(dimethyl-1,3-thiazol-4-yl)ethyl][(6-methoxypyridin-3-yl)methyl]methylamine

• ChemBase编号: 514840
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: c1(nc(sc1C)C)C(N(Cc1cnc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cn1)CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C15H21N3OS/c1-10(15-11(2)20-12(3)17-15)18(4)9-13-6-7-14(19-5)16-8-13/h6-8,10H,9H2,1-5H3
• InChIKey: GDOOCWIVGLMFAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl][(6-methoxypyridin-3-yl)methyl]methylamine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl][(6-methoxypyridin-3-yl)methyl]methylamine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-[(6-methoxypyridin-3-yl)methyl]-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6439842
• LogD (pH = 7.4): 2.8443289
• Log P: 2.936184
• 摩尔折射率: 82.5102 cm^3
• 极化性: 31.726347 Å^3
• 极化表面积: 38.25 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: 2.64
• LOG S: -2.57
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5