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

• ChemBase编号: 473227
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(N2CCNCC2)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N1CCNCC1
• InChI: InChI=1S/C16H21N5OS/c1-2-13-11-23-15(20-13)10-19-16(22)12-3-4-14(18-9-12)21-7-5-17-6-8-21/h3-4,9,11,17H,2,5-8,10H2,1H3,(H,19,22)
• InChIKey: BHCZUDTZCZJTJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(piperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-(piperazin-1-yl)pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-piperazin-1-ylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.303059
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6700327
• LogD (pH = 7.4): -0.09391458
• Log P: 1.2848011
• 摩尔折射率: 91.7401 cm^3
• 极化性: 34.400097 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.15
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5