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

• ChemBase编号: 659609
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: N1(C(CN(c2c(C(C)C)cncn2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)c1ncncc1C(C)C)C
• InChI: InChI=1S/C22H29FN4O/c1-15(2)19-11-24-14-25-22(19)26-10-9-21(28)27(20(13-26)16(3)4)12-17-5-7-18(23)8-6-17/h5-8,11,14-16,20H,9-10,12-13H2,1-4H3
• InChIKey: PNMFSQLSMGBGFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-[5-(propan-2-yl)pyrimidin-4-yl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(5-isopropylpyrimidin-4-yl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-(5-isopropyl-4-pyrimidinyl)-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): 4.2270083
• LogD (pH = 7.4): 4.3505254
• Log P: 4.3523717
• 摩尔折射率: 110.3292 cm^3
• 极化性: 41.422657 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: 3.62
• LOG S: -5.09
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5