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

• ChemBase编号: 628141
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: N1(C(CN(c2ncncc2CCC)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCCc1cncnc1N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN4O/c1-4-5-18-12-24-15-25-22(18)26-11-10-21(28)27(20(14-26)16(2)3)13-17-6-8-19(23)9-7-17/h6-9,12,15-16,20H,4-5,10-11,13-14H2,1-3H3
• InChIKey: JSEQOQXCVPPDSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-(5-propylpyrimidin-4-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(5-propylpyrimidin-4-yl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-(5-propyl-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): 4.3757
• LogD (pH = 7.4): 4.5079217
• Log P: 4.5099216
• 摩尔折射率: 110.3816 cm^3
• 极化性: 41.4232 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.81
• LOG S: -5.26
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6