N-(1-hydroxybutan-2-yl)-2-(methylamino)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 404088
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: C(=O)(c1c(nccc1)NC)N(Cc1sccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1cccnc1NC)Cc1cccs1)CO
• InChI: InChI=1S/C16H21N3O2S/c1-3-12(11-20)19(10-13-6-5-9-22-13)16(21)14-7-4-8-18-15(14)17-2/h4-9,12,20H,3,10-11H2,1-2H3,(H,17,18)
• InChIKey: BTVLBSZSYPPZEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-2-(methylamino)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-2-(methylamino)-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-2-(methylamino)-N-(2-thienylmethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 15.093708
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.441636
• LogD (pH = 7.4): 2.653577
• Log P: 2.6571515
• 摩尔折射率: 90.0178 cm^3
• 极化性: 33.33753 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 2.27
• LOG S: -3.47
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7