1-[4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidin-2-yl]-1,4-diazepan-5-one

• ChemBase编号: 402107
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1c(ncc(c1c1ccc(cc1)C)c1cncnc1)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)c1ncc(c(n1)c1ccc(cc1)C)c1cncnc1
• InChI: InChI=1S/C20H20N6O/c1-14-2-4-15(5-3-14)19-17(16-10-21-13-22-11-16)12-24-20(25-19)26-8-6-18(27)23-7-9-26/h2-5,10-13H,6-9H2,1H3,(H,23,27)
• InChIKey: QTGFKKLVANSVDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidin-2-yl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[4-(4-methylphenyl)-5-(pyrimidin-5-yl)pyrimidin-2-yl]-1,4-diazepan-5-one
• 别名: 1-[4-(4-methylphenyl)-5,5'-bipyrimidin-2-yl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.12454
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0639498
• LogD (pH = 7.4): 2.0669436
• Log P: 2.066982
• 摩尔折射率: 104.2367 cm^3
• 极化性: 41.26547 Å^3
• 极化表面积: 83.9 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: 1
• Log P: 0.68
• LOG S: -2.41
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 3