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

• ChemBase编号: 630765
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: N1(c2ncc(C(=O)NCc3nc(cs3)CC)cc2)CC(N(CC1)C)C
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N1CCN(C(C1)C)C
• InChI: InChI=1S/C18H25N5OS/c1-4-15-12-25-17(21-15)10-20-18(24)14-5-6-16(19-9-14)23-8-7-22(3)13(2)11-23/h5-6,9,12-13H,4,7-8,10-11H2,1-3H3,(H,20,24)
• InChIKey: WFAPQXMRWHKSEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.302497
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09156801
• LogD (pH = 7.4): 1.6155509
• Log P: 2.084424
• 摩尔折射率: 101.4536 cm^3
• 极化性: 38.072548 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.73
• LOG S: -4.51
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4