1-[5-(3-fluorophenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-1,4-diazepan-5-one

• ChemBase编号: 863697
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: n1c(ncc(c1c1ccc(cc1)C)c1cc(F)ccc1)N1CCC(=O)NCC1
• Canonical SMILES: O=C1NCCN(CC1)c1ncc(c(n1)c1ccc(cc1)C)c1cccc(c1)F
• InChI: InChI=1S/C22H21FN4O/c1-15-5-7-16(8-6-15)21-19(17-3-2-4-18(23)13-17)14-25-22(26-21)27-11-9-20(28)24-10-12-27/h2-8,13-14H,9-12H2,1H3,(H,24,28)
• InChIKey: DECWABOLZSHSLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-fluorophenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[5-(3-fluorophenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-1,4-diazepan-5-one
• 别名: 1-[5-(3-fluorophenyl)-4-(4-methylphenyl)pyrimidin-2-yl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.248431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1291685
• LogD (pH = 7.4): 4.1331434
• Log P: 4.1331944
• 摩尔折射率: 107.7888 cm^3
• 极化性: 42.69006 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.65
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3