N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[(thiolan-3-yl)amino]pyridine-3-carboxamide

• ChemBase编号: 385432
• 分子式: C16H20N4OS2
• 平均质量: 348.4862
• 单一同位素质量: 348.10785328
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(NC2CCSC2)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NC1CSCC1
• InChI: InChI=1S/C16H20N4OS2/c1-2-12-10-23-15(20-12)8-18-16(21)11-3-4-14(17-7-11)19-13-5-6-22-9-13/h3-4,7,10,13H,2,5-6,8-9H2,1H3,(H,17,19)(H,18,21)
• InChIKey: WPVYYHYDVDPBJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-[(thiolan-3-yl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(thiolan-3-ylamino)pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(tetrahydro-3-thienylamino)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.326787
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7015487
• LogD (pH = 7.4): 1.8204904
• Log P: 1.8222568
• 摩尔折射率: 96.4916 cm^3
• 极化性: 35.937775 Å^3
• 极化表面积: 66.91 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: 2
• Log P: 2.5
• LOG S: -5.62
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 5