2-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)-6-methylpyridin-3-ol

• ChemBase编号: 650171
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: c1(nc(ccc1O)C)CN(Cc1cscc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1nc(C)ccc1O)Cc1ccsc1)C
• InChI: InChI=1S/C16H23N3OS/c1-13-4-5-16(20)15(17-13)11-19(8-7-18(2)3)10-14-6-9-21-12-14/h4-6,9,12,20H,7-8,10-11H2,1-3H3
• InChIKey: UAYLYFHAZLRVDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)-6-methylpyridin-3-ol
• IUPAC传统名: 2-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)-6-methylpyridin-3-ol
• 别名: 2-{[[2-(dimethylamino)ethyl](3-thienylmethyl)amino]methyl}-6-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.278568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1157131
• LogD (pH = 7.4): 0.5809503
• Log P: 1.2663392
• 摩尔折射率: 88.2315 cm^3
• 极化性: 34.138775 Å^3
• 极化表面积: 39.6 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: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.01
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7