2-[4-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-6-methylpyrimidin-2-yl]phenol

• ChemBase编号: 751790
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nc(N2CCN(C(=O)C3CCC3)CCC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C21H26N4O2/c1-15-14-19(23-20(22-15)17-8-2-3-9-18(17)26)24-10-5-11-25(13-12-24)21(27)16-6-4-7-16/h2-3,8-9,14,16,26H,4-7,10-13H2,1H3
• InChIKey: DLOAJKALNBAPMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-6-methylpyrimidin-2-yl]phenol
• IUPAC传统名: 2-[4-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-6-methylpyrimidin-2-yl]phenol
• 别名: 2-{4-[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]-6-methylpyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.3467183
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1924887
• LogD (pH = 7.4): 3.1314514
• Log P: 3.3425512
• 摩尔折射率: 116.6348 cm^3
• 极化性: 40.48508 Å^3
• 极化表面积: 69.56 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: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -2.9
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3