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

• ChemBase编号: 693674
• 分子式: C19H20N8O
• 平均质量: 376.4151
• 单一同位素质量: 376.1760073
• SMILES: n1(c(nn(c1=O)C)C1CN(c2nc(c(C#N)cn2)N)CCC1)c1ccccc1
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H20N8O/c1-25-19(28)27(15-7-3-2-4-8-15)17(24-25)13-6-5-9-26(12-13)18-22-11-14(10-20)16(21)23-18/h2-4,7-8,11,13H,5-6,9,12H2,1H3,(H2,21,22,23)
• InChIKey: KZBRXCRMIGJRSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.595737
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4525871
• LogD (pH = 7.4): 2.4559658
• Log P: 2.4560091
• 摩尔折射率: 106.1532 cm^3
• 极化性: 38.60655 Å^3
• 极化表面积: 114.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.16
• 极化表面积: 118.65 Å^2
• 可自由旋转的化学键: 3