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

• ChemBase编号: 489063
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c1(cn(nc1)C)CN(c1ncc(C(=O)NCc2nc(cs2)CC)cc1)C
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C18H22N6OS/c1-4-15-12-26-17(22-15)9-20-18(25)14-5-6-16(19-8-14)23(2)10-13-7-21-24(3)11-13/h5-8,11-12H,4,9-10H2,1-3H3,(H,20,25)
• InChIKey: DIYUGBBQISABCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.305179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8862516
• LogD (pH = 7.4): 1.9718462
• Log P: 1.9730626
• 摩尔折射率: 114.5007 cm^3
• 极化性: 38.088867 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 2.05
• LOG S: -5.69
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6