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

• ChemBase编号: 494808
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: N1(C(CN(c2cc(ncn2)CC)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCc1ncnc(c1)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H27FN4O/c1-4-18-11-20(24-14-23-18)25-10-9-21(27)26(19(13-25)15(2)3)12-16-5-7-17(22)8-6-16/h5-8,11,14-15,19H,4,9-10,12-13H2,1-3H3
• InChIKey: FPWPMOKYFRPVKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethylpyrimidin-4-yl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(6-ethylpyrimidin-4-yl)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-(6-ethylpyrimidin-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): 3.4854915
• LogD (pH = 7.4): 3.9290967
• Log P: 3.9392688
• 摩尔折射率: 105.3568 cm^3
• 极化性: 39.58312 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.7
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5