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

• ChemBase编号: 352661
• 分子式: C12H16N6O
• 平均质量: 260.29504
• 单一同位素质量: 260.13855916
• SMILES: c1(c(nc(nc1)NC(Cn1ncnc1)C)C)C(=O)C
• Canonical SMILES: CC(Cn1cncn1)Nc1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C12H16N6O/c1-8(5-18-7-13-6-15-18)16-12-14-4-11(10(3)19)9(2)17-12/h4,6-8H,5H2,1-3H3,(H,14,16,17)
• InChIKey: YLJGRNFOZWLRLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.072607
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.15216184
• LogD (pH = 7.4): -0.15007317
• Log P: -0.1500464
• 摩尔折射率: 84.4417 cm^3
• 极化性: 26.193188 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: -0.3
• LOG S: -1.54
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5