3-{[(furan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}-N-methylpyridin-2-amine

• ChemBase编号: 607523
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: c1(c(nccc1)NC)CN(Cc1cscc1)Cc1occc1
• Canonical SMILES: CNc1ncccc1CN(Cc1ccsc1)Cc1ccco1
• InChI: InChI=1S/C17H19N3OS/c1-18-17-15(4-2-7-19-17)11-20(10-14-6-9-22-13-14)12-16-5-3-8-21-16/h2-9,13H,10-12H2,1H3,(H,18,19)
• InChIKey: VETQDPMLMOHHTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(furan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}-N-methylpyridin-2-amine
• IUPAC传统名: 3-{[(furan-2-ylmethyl)(thiophen-3-ylmethyl)amino]methyl}-N-methylpyridin-2-amine
• 别名: 3-{[(2-furylmethyl)(3-thienylmethyl)amino]methyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4698325
• LogD (pH = 7.4): 2.9199846
• Log P: 3.0538406
• 摩尔折射率: 91.673 cm^3
• 极化性: 34.153263 Å^3
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.22
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 7