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

• ChemBase编号: 619484
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: N1(C(CN(C(=O)c2cnc(nc2)C)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1cnc(nc1)C)C
• InChI: InChI=1S/C21H25FN4O2/c1-14(2)19-13-25(21(28)17-10-23-15(3)24-11-17)9-8-20(27)26(19)12-16-4-6-18(22)7-5-16/h4-7,10-11,14,19H,8-9,12-13H2,1-3H3
• InChIKey: IOIAGGJMZRGRAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-(2-methylpyrimidine-5-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(2-methylpyrimidine-5-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[(2-methylpyrimidin-5-yl)carbonyl]-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): 2.1816616
• LogD (pH = 7.4): 2.1816797
• Log P: 2.18168
• 摩尔折射率: 104.8925 cm^3
• 极化性: 39.477802 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.97
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4