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

• ChemBase编号: 428909
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: c1(nc(cc(n1)C)NCCc1[nH]c(=O)[nH]n1)N1CCCCC1
• Canonical SMILES: Cc1cc(NCCc2n[nH]c(=O)[nH]2)nc(n1)N1CCCCC1
• InChI: InChI=1S/C14H21N7O/c1-10-9-12(15-6-5-11-18-14(22)20-19-11)17-13(16-10)21-7-3-2-4-8-21/h9H,2-8H2,1H3,(H,15,16,17)(H2,18,19,20,22)
• InChIKey: GHZZAVHMYXMSQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.620148
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.5094898
• LogD (pH = 7.4): 0.7273999
• Log P: 0.969832
• 摩尔折射率: 85.6436 cm^3
• 极化性: 30.819101 Å^3
• 极化表面积: 94.54 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: 4
• 质子供体: 3
• Log P: 2.17
• LOG S: -3.27
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 5