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

• ChemBase编号: 793067
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: N1(C(CN(c2nc(nc(c2)CC)C)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCc1cc(nc(n1)C)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN4O/c1-5-19-12-21(25-16(4)24-19)26-11-10-22(28)27(20(14-26)15(2)3)13-17-6-8-18(23)9-7-17/h6-9,12,15,20H,5,10-11,13-14H2,1-4H3
• InChIKey: TYTBIYQLJXKCOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(6-ethyl-2-methylpyrimidin-4-yl)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• 别名: 1-(6-ethyl-2-methyl-4-pyrimidinyl)-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): 3.2903087
• LogD (pH = 7.4): 4.5081687
• Log P: 4.6113105
• 摩尔折射率: 109.9812 cm^3
• 极化性: 41.34603 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: 3.56
• LOG S: -5.04
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5