1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 654141
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c12n(c(nn1)C)C(CN(C(=O)CN(Cc1ccncc1)C)C2)C
• Canonical SMILES: CN(CC(=O)N1CC(C)n2c(C1)nnc2C)Cc1ccncc1
• InChI: InChI=1S/C16H22N6O/c1-12-8-21(10-15-19-18-13(2)22(12)15)16(23)11-20(3)9-14-4-6-17-7-5-14/h4-7,12H,8-11H2,1-3H3
• InChIKey: JXUPWCNRWYBLFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: 2-(3,5-dimethyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-N-methyl-2-oxo-N-(pyridin-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2455275
• LogD (pH = 7.4): -0.98296404
• Log P: -0.8741283
• 摩尔折射率: 89.0418 cm^3
• 极化性: 33.46528 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.18
• LOG S: -1.35
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4