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

• ChemBase编号: 526733
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: N1(C(CN(c2nc(ccn2)N)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)c1nccc(n1)N)C
• InChI: InChI=1S/C19H24FN5O/c1-13(2)16-12-24(19-22-9-7-17(21)23-19)10-8-18(26)25(16)11-14-3-5-15(20)6-4-14/h3-7,9,13,16H,8,10-12H2,1-2H3,(H2,21,22,23)
• InChIKey: ZIUPJNYYRJIIHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7005436
• LogD (pH = 7.4): 2.7757897
• Log P: 2.957223
• 摩尔折射率: 100.7848 cm^3
• 极化性: 37.137066 Å^3
• 极化表面积: 75.35 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: 1
• Log P: 3.57
• LOG S: -4.86
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4