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

• ChemBase编号: 784053
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: n1(c(n[nH]c1=O)CC1CCN(c2cc(ncn2)NCCO)CC1)CC
• Canonical SMILES: OCCNc1ncnc(c1)N1CCC(CC1)Cc1n[nH]c(=O)n1CC
• InChI: InChI=1S/C16H25N7O2/c1-2-23-15(20-21-16(23)25)9-12-3-6-22(7-4-12)14-10-13(17-5-8-24)18-11-19-14/h10-12,24H,2-9H2,1H3,(H,21,25)(H,17,18,19)
• InChIKey: MEOFNZVIRBIGOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.517848
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.7860054
• LogD (pH = 7.4): 0.4783713
• Log P: 0.63505393
• 摩尔折射率: 97.3882 cm^3
• 极化性: 35.211597 Å^3
• 极化表面积: 105.98 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: 3
• Log P: 0.11
• LOG S: -3.14
• 极化表面积: 111.96 Å^2
• 可自由旋转的化学键: 7