1-[6-hydroxy-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-1-yl]-2-phenylethan-1-one

• ChemBase编号: 675144
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(C(=O)Cc2ccccc2)CC(CN(c2cc(ncn2)O)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncnc(c1)O)C(=O)Cc1ccccc1
• InChI: InChI=1S/C17H20N4O3/c22-14-10-20(15-9-16(23)19-12-18-15)6-7-21(11-14)17(24)8-13-4-2-1-3-5-13/h1-5,9,12,14,22H,6-8,10-11H2,(H,18,19,23)
• InChIKey: OKZKRRQDECPWKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-1-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[6-hydroxy-4-(6-hydroxypyrimidin-4-yl)-1,4-diazepan-1-yl]-2-phenylethanone
• 别名: 1-(6-hydroxypyrimidin-4-yl)-4-(phenylacetyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 12.079338
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3205558
• LogD (pH = 7.4): 1.3211315
• Log P: 1.3211478
• 摩尔折射率: 90.7645 cm^3
• 极化性: 33.89256 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.75
• LOG S: -2.26
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 3