1-benzyl-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-6-ol

• ChemBase编号: 533497
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(N2CC(CN(Cc3ccccc3)CC2)O)c(c(nc(n1)C)C)CC
• Canonical SMILES: CCc1c(C)nc(nc1N1CCN(CC(C1)O)Cc1ccccc1)C
• InChI: InChI=1S/C20H28N4O/c1-4-19-15(2)21-16(3)22-20(19)24-11-10-23(13-18(25)14-24)12-17-8-6-5-7-9-17/h5-9,18,25H,4,10-14H2,1-3H3
• InChIKey: MLUYYMFRFVHTKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-benzyl-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-6-ol
• 别名: 1-benzyl-4-(5-ethyl-2,6-dimethyl-4-pyrimidinyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.498978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4446133
• LogD (pH = 7.4): 2.44139
• Log P: 3.4262242
• 摩尔折射率: 102.9477 cm^3
• 极化性: 38.870327 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.78
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4