N,N-diethyl-3-{[(thiophen-3-ylmethyl)amino]methyl}pyridin-2-amine

• ChemBase编号: 843467
• 分子式: C15H21N3S
• 平均质量: 275.41234
• 单一同位素质量: 275.14561869
• SMILES: c1(c(CNCc2cscc2)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNCc1cscc1)CC
• InChI: InChI=1S/C15H21N3S/c1-3-18(4-2)15-14(6-5-8-17-15)11-16-10-13-7-9-19-12-13/h5-9,12,16H,3-4,10-11H2,1-2H3
• InChIKey: KJMKQUAAHXGHPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-{[(thiophen-3-ylmethyl)amino]methyl}pyridin-2-amine
• IUPAC传统名: N,N-diethyl-3-{[(thiophen-3-ylmethyl)amino]methyl}pyridin-2-amine
• 别名: N,N-diethyl-3-{[(3-thienylmethyl)amino]methyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.62080836
• LogD (pH = 7.4): 2.396374
• Log P: 3.2349546
• 摩尔折射率: 83.1068 cm^3
• 极化性: 31.38464 Å^3
• 极化表面积: 28.16 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: 2
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.05
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 4