N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[1-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}pyridine-3-carboxamide

• ChemBase编号: 792747
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(cn(nc1)C)C(Nc1ncc(C(=O)NCc2nc(cs2)CC)cc1)C
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NC(c1cnn(c1)C)C
• InChI: InChI=1S/C18H22N6OS/c1-4-15-11-26-17(23-15)9-20-18(25)13-5-6-16(19-7-13)22-12(2)14-8-21-24(3)10-14/h5-8,10-12H,4,9H2,1-3H3,(H,19,22)(H,20,25)
• InChIKey: NHJPPRHZGNHSKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[1-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[1-(1-methylpyrazol-4-yl)ethyl]amino}pyridine-3-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-{[1-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.320816
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6414952
• LogD (pH = 7.4): 1.7527369
• Log P: 1.754372
• 摩尔折射率: 114.6847 cm^3
• 极化性: 38.08896 Å^3
• 极化表面积: 84.73 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: 5
• 质子供体: 2
• Log P: 1.84
• LOG S: -5.97
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6