3-{[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}-N-methylpyridin-2-amine

• ChemBase编号: 602800
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: c1(c(ccs1)C)CN(Cc1c(nccc1)NC)CCOC
• Canonical SMILES: COCCN(Cc1sccc1C)Cc1cccnc1NC
• InChI: InChI=1S/C16H23N3OS/c1-13-6-10-21-15(13)12-19(8-9-20-3)11-14-5-4-7-18-16(14)17-2/h4-7,10H,8-9,11-12H2,1-3H3,(H,17,18)
• InChIKey: BULBTEGNGPJCJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}-N-methylpyridin-2-amine
• IUPAC传统名: 3-{[(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]amino]methyl}-N-methylpyridin-2-amine
• 别名: 3-({(2-methoxyethyl)[(3-methyl-2-thienyl)methyl]amino}methyl)-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52503586
• LogD (pH = 7.4): 2.299642
• Log P: 2.8680062
• 摩尔折射率: 90.5383 cm^3
• 极化性: 33.83301 Å^3
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -2.87
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 8