4-[(4-fluorophenyl)methyl]-1-(2-methylpyrimidin-4-yl)-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 461469
• 分子式: C20H25FN4O
• 平均质量: 356.4371032
• 单一同位素质量: 356.20123966
• SMILES: N1(C(CN(c2nc(ncc2)C)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)c1ccnc(n1)C)C
• InChI: InChI=1S/C20H25FN4O/c1-14(2)18-13-24(19-8-10-22-15(3)23-19)11-9-20(26)25(18)12-16-4-6-17(21)7-5-16/h4-8,10,14,18H,9,11-13H2,1-3H3
• InChIKey: IVFRUHFKQMEZCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-(2-methylpyrimidin-4-yl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(2-methylpyrimidin-4-yl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-(2-methylpyrimidin-4-yl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.919396
• LogD (pH = 7.4): 3.728361
• Log P: 3.761613
• 摩尔折射率: 100.7628 cm^3
• 极化性: 37.747257 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.99
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4