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

• ChemBase编号: 514635
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: N1(C(CN(c2cc(ncn2)OC)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: COc1ncnc(c1)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H25FN4O2/c1-14(2)17-12-24(18-10-19(27-3)23-13-22-18)9-8-20(26)25(17)11-15-4-6-16(21)7-5-15/h4-7,10,13-14,17H,8-9,11-12H2,1-3H3
• InChIKey: GXBOSKYTJKCIJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-(6-methoxypyrimidin-4-yl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(6-methoxypyrimidin-4-yl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-(6-methoxypyrimidin-4-yl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4765124
• LogD (pH = 7.4): 3.543227
• Log P: 3.544149
• 摩尔折射率: 102.9151 cm^3
• 极化性: 38.52376 Å^3
• 极化表面积: 58.56 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: 3.09
• LOG S: -4.55
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5