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

• ChemBase编号: 680173
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2cc(ncn2)NCCO)CC1)Cc1ccccc1
• Canonical SMILES: OCCNc1ncnc(c1)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C20H25N7O2/c28-11-8-21-17-12-18(23-14-22-17)26-9-6-16(7-10-26)19-24-25-20(29)27(19)13-15-4-2-1-3-5-15/h1-5,12,14,16,28H,6-11,13H2,(H,25,29)(H,21,22,23)
• InChIKey: JSGDWHVYKOEPOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.499269
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.39322942
• LogD (pH = 7.4): 1.6574947
• Log P: 1.8141177
• 摩尔折射率: 112.6771 cm^3
• 极化性: 41.08173 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: 0.99
• LOG S: -2.93
• 极化表面积: 111.96 Å^2
• 可自由旋转的化学键: 7