1-(5,6-dimethylpyrimidin-4-yl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase编号: 768084
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: N1(C(CN(c2c(c(ncn2)C)C)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)c1ncnc(c1C)C)C
• InChI: InChI=1S/C21H27FN4O/c1-14(2)19-12-25(21-15(3)16(4)23-13-24-21)10-9-20(27)26(19)11-17-5-7-18(22)8-6-17/h5-8,13-14,19H,9-12H2,1-4H3
• InChIKey: XHZXUJLJCSCZCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5,6-dimethylpyrimidin-4-yl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(5,6-dimethylpyrimidin-4-yl)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-(5,6-dimethylpyrimidin-4-yl)-4-(4-fluorobenzyl)-3-isopropyl-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): 3.288409
• LogD (pH = 7.4): 3.7416143
• Log P: 3.7521544
• 摩尔折射率: 105.7711 cm^3
• 极化性: 39.508675 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: 3.21
• LOG S: -4.64
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4