4-amino-2-{4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyrimidine-5-carbonitrile

• ChemBase编号: 457969
• 分子式: C16H22N8O
• 平均质量: 342.39888
• 单一同位素质量: 342.19165736
• SMILES: n1(c(=O)n(nc1CC1CCN(c2nc(c(C#N)cn2)N)CC1)C)CC
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCC(CC1)Cc1nn(c(=O)n1CC)C
• InChI: InChI=1S/C16H22N8O/c1-3-24-13(21-22(2)16(24)25)8-11-4-6-23(7-5-11)15-19-10-12(9-17)14(18)20-15/h10-11H,3-8H2,1-2H3,(H2,18,19,20)
• InChIKey: CYWYVKWAOLGWRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-{4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-{4-[(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyrimidine-5-carbonitrile
• 别名: 4-amino-2-{4-[(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}pyrimidine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.59685
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1840773
• LogD (pH = 7.4): 1.1875087
• Log P: 1.1875526
• 摩尔折射率: 95.8533 cm^3
• 极化性: 34.583572 Å^3
• 极化表面积: 114.74 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: 1
• Log P: 1.28
• LOG S: -3.06
• 极化表面积: 118.65 Å^2
• 可自由旋转的化学键: 4