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

• ChemBase编号: 552770
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2cnc(nc2)NCC)CC1)CC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC(CC1)Cc1n[nH]c(=O)n1CC
• InChI: InChI=1S/C17H27N7O/c1-3-18-16-19-10-14(11-20-16)12-23-7-5-13(6-8-23)9-15-21-22-17(25)24(15)4-2/h10-11,13H,3-9,12H2,1-2H3,(H,22,25)(H,18,19,20)
• InChIKey: KCKGPLBCSWRZNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.5191345
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4873718
• LogD (pH = 7.4): 0.27921355
• Log P: 1.0051877
• 摩尔折射率: 99.2776 cm^3
• 极化性: 36.77379 Å^3
• 极化表面积: 85.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.67
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 7