2-({[2-(methylamino)pyridin-3-yl]methyl}(thiophen-3-ylmethyl)amino)butan-1-ol

• ChemBase编号: 676453
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: c1(c(nccc1)NC)CN(Cc1cscc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1cccnc1NC)Cc1cscc1)CO
• InChI: InChI=1S/C16H23N3OS/c1-3-15(11-20)19(9-13-6-8-21-12-13)10-14-5-4-7-18-16(14)17-2/h4-8,12,15,20H,3,9-11H2,1-2H3,(H,17,18)
• InChIKey: XWUSVCMGLVYGGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(methylamino)pyridin-3-yl]methyl}(thiophen-3-ylmethyl)amino)butan-1-ol
• IUPAC传统名: 2-({[2-(methylamino)pyridin-3-yl]methyl}(thiophen-3-ylmethyl)amino)butan-1-ol
• 别名: 2-[{[2-(methylamino)pyridin-3-yl]methyl}(3-thienylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.111929
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.06409011
• LogD (pH = 7.4): 1.8582424
• Log P: 2.5181162
• 摩尔折射率: 89.9046 cm^3
• 极化性: 33.841606 Å^3
• 极化表面积: 48.39 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: 2
• Log P: 2.63
• LOG S: -2.67
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 8