[(6-methoxypyridin-3-yl)methyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine

• ChemBase编号: 747911
• 分子式: C14H19N3OS
• 平均质量: 277.38516
• 单一同位素质量: 277.12488324
• SMILES: n1c(c(sc1)CCN(Cc1cnc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cn1)CN(CCc1scnc1C)C
• InChI: InChI=1S/C14H19N3OS/c1-11-13(19-10-16-11)6-7-17(2)9-12-4-5-14(18-3)15-8-12/h4-5,8,10H,6-7,9H2,1-3H3
• InChIKey: FNOHGERDYHXPOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7799366
• LogD (pH = 7.4): 0.97620994
• Log P: 2.069493
• 摩尔折射率: 78.2825 cm^3
• 极化性: 29.886719 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -1.81
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6