6-(dimethylamino)-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}pyridine-3-carboxamide

• ChemBase编号: 697066
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(C(=O)NCCCSCc2occc2)cnc(N(C)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)NCCCSCc1ccco1
• InChI: InChI=1S/C16H21N3O2S/c1-19(2)15-7-6-13(11-18-15)16(20)17-8-4-10-22-12-14-5-3-9-21-14/h3,5-7,9,11H,4,8,10,12H2,1-2H3,(H,17,20)
• InChIKey: WOGCBDJVENZUQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(dimethylamino)-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(dimethylamino)-N-{3-[(furan-2-ylmethyl)sulfanyl]propyl}pyridine-3-carboxamide
• 别名: 6-(dimethylamino)-N-{3-[(2-furylmethyl)thio]propyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.627703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.962543
• LogD (pH = 7.4): 2.0641859
• Log P: 2.065662
• 摩尔折射率: 91.6623 cm^3
• 极化性: 33.978848 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 2.95
• LOG S: -4.05
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 8