3-(2-{[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 602578
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: [nH]1c(=O)[nH]nc1CCNc1nc(nc(c1)C1CCNCC1)C
• Canonical SMILES: Cc1nc(NCCc2n[nH]c(=O)[nH]2)cc(n1)C1CCNCC1
• InChI: InChI=1S/C14H21N7O/c1-9-17-11(10-2-5-15-6-3-10)8-13(18-9)16-7-4-12-19-14(22)21-20-12/h8,10,15H,2-7H2,1H3,(H,16,17,18)(H2,19,20,21,22)
• InChIKey: CIEAWVCTEVTFRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}ethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(2-{[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}ethyl)-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{2-[(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)amino]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.538115
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.4662685
• LogD (pH = 7.4): -1.3753769
• Log P: -0.37940547
• 摩尔折射率: 84.183 cm^3
• 极化性: 31.1173 Å^3
• 极化表面积: 103.33 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: 4
• Log P: -0.76
• LOG S: -2.07
• 极化表面积: 111.38 Å^2
• 可自由旋转的化学键: 5