6-methyl-2-{[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]amino}pyridine-3-carboxamide

• ChemBase编号: 434669
• 分子式: C12H16N6O
• 平均质量: 260.29504
• 单一同位素质量: 260.13855916
• SMILES: c1(c(nc(cc1)C)NCCc1ncnn1C)C(=O)N
• Canonical SMILES: Cc1ccc(c(n1)NCCc1ncnn1C)C(=O)N
• InChI: InChI=1S/C12H16N6O/c1-8-3-4-9(11(13)19)12(17-8)14-6-5-10-15-7-16-18(10)2/h3-4,7H,5-6H2,1-2H3,(H2,13,19)(H,14,17)
• InChIKey: NRVBRQMEKFPZKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]amino}pyridine-3-carboxamide
• IUPAC传统名: 6-methyl-2-{[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]amino}pyridine-3-carboxamide
• 别名: 6-methyl-2-{[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]amino}nicotinamide

理论计算性质

JChem

• Acid pKa: 14.096312
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.45408362
• LogD (pH = 7.4): 0.20945278
• Log P: 0.23081224
• 摩尔折射率: 84.7948 cm^3
• 极化性: 26.105574 Å^3
• 极化表面积: 98.72 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: 0.69
• LOG S: -1.69
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5