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

• ChemBase编号: 410763
• 分子式: C16H22N2OS
• 平均质量: 290.42368
• 单一同位素质量: 290.14528433
• SMILES: c1(nc(ccc1O)C)CN(Cc1cscc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1nc(C)ccc1O)Cc1ccsc1)C
• InChI: InChI=1S/C16H22N2OS/c1-4-13(3)18(9-14-7-8-20-11-14)10-15-16(19)6-5-12(2)17-15/h5-8,11,13,19H,4,9-10H2,1-3H3
• InChIKey: QLHNNFLAXNHTBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(butan-2-yl)(thiophen-3-ylmethyl)amino]methyl}-6-methylpyridin-3-ol
• IUPAC传统名: 6-methyl-2-{[sec-butyl(thiophen-3-ylmethyl)amino]methyl}pyridin-3-ol
• 别名: 2-{[sec-butyl(3-thienylmethyl)amino]methyl}-6-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.538794
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7953086
• LogD (pH = 7.4): 2.5350664
• Log P: 2.8816698
• 摩尔折射率: 83.9038 cm^3
• 极化性: 32.61231 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 4.0
• LOG S: -3.72
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6