5-(4-phenyl-1,4-diazepane-1-carbonyl)-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol

• ChemBase编号: 856297
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c1(C(=O)N2CCN(c3ccccc3)CCC2)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCCN(CC1)c1ccccc1)Cn1ncnc1
• InChI: InChI=1S/C19H21N7O2/c27-18-16(11-21-17(23-18)12-26-14-20-13-22-26)19(28)25-8-4-7-24(9-10-25)15-5-2-1-3-6-15/h1-3,5-6,11,13-14H,4,7-10,12H2,(H,21,23,27)
• InChIKey: PAAIPLZIHOUXHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-phenyl-1,4-diazepane-1-carbonyl)-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol
• IUPAC传统名: 5-(4-phenyl-1,4-diazepane-1-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol
• 别名: 5-[(4-phenyl-1,4-diazepan-1-yl)carbonyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.771131
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8845311
• LogD (pH = 7.4): 1.966872
• Log P: 1.9682218
• 摩尔折射率: 117.5033 cm^3
• 极化性: 38.527954 Å^3
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.74
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 4