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

• ChemBase编号: 528734
• 分子式: C19H20N8O
• 平均质量: 376.4151
• 单一同位素质量: 376.1760073
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2nc(c(C#N)cn2)N)CC1)Cc1ccccc1
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C19H20N8O/c20-10-15-11-22-18(23-16(15)21)26-8-6-14(7-9-26)17-24-25-19(28)27(17)12-13-4-2-1-3-5-13/h1-5,11,14H,6-9,12H2,(H,25,28)(H2,21,22,23)
• InChIKey: MDELPSXGLCFYEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-[4-(4-benzyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-[4-(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine-5-carbonitrile
• 别名: 4-amino-2-[4-(4-benzyl-5-oxo-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: 10.499121
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.1394627
• LogD (pH = 7.4): 2.1425767
• Log P: 2.1429403
• 摩尔折射率: 106.2455 cm^3
• 极化性: 38.620647 Å^3
• 极化表面积: 123.53 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: 2
• Log P: 2.49
• LOG S: -4.34
• 极化表面积: 129.51 Å^2
• 可自由旋转的化学键: 4