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

• ChemBase编号: 771732
• 分子式: C22H27FN4O2
• 平均质量: 398.4737832
• 单一同位素质量: 398.21180434
• SMILES: N1(C(CN(C(=O)c2cnc(nc2)CC)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H27FN4O2/c1-4-20-24-11-17(12-25-20)22(29)26-10-9-21(28)27(19(14-26)15(2)3)13-16-5-7-18(23)8-6-16/h5-8,11-12,15,19H,4,9-10,13-14H2,1-3H3
• InChIKey: SHKNRLZUQQUSDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethylpyrimidine-5-carbonyl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(2-ethylpyrimidine-5-carbonyl)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-[(2-ethylpyrimidin-5-yl)carbonyl]-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): 2.8306377
• LogD (pH = 7.4): 2.8306499
• Log P: 2.8306499
• 摩尔折射率: 109.5194 cm^3
• 极化性: 41.311768 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.52
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5