1-(4-methyl-2-{[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]amino}pyrimidin-5-yl)ethan-1-one

• ChemBase编号: 861247
• 分子式: C12H16N6O
• 平均质量: 260.29504
• 单一同位素质量: 260.13855916
• SMILES: c1(c(nc(nc1)NCCc1ncnn1C)C)C(=O)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCCc1ncnn1C
• InChI: InChI=1S/C12H16N6O/c1-8-10(9(2)19)6-14-12(17-8)13-5-4-11-15-7-16-18(11)3/h6-7H,4-5H2,1-3H3,(H,13,14,17)
• InChIKey: GAUCCFCCQDDTFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-2-{[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]amino}pyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(4-methyl-2-{[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]amino}pyrimidin-5-yl)ethanone
• 别名: 1-(4-methyl-2-{[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]amino}pyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 14.865631
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.33641806
• LogD (pH = 7.4): -0.3337244
• Log P: -0.33369
• 摩尔折射率: 84.5729 cm^3
• 极化性: 26.116932 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -1.65
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5