6-[(4-fluorophenyl)methoxy]-1-(propan-2-yl)-4-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1,4-diazepan-2-one

• ChemBase编号: 425137
• 分子式: C21H23FN6O3
• 平均质量: 426.4441232
• 单一同位素质量: 426.18156685
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CC(=O)N(CC(C1)OCc1ccc(F)cc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)COC1CN(CC(=O)N(C1)C(C)C)C(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C21H23FN6O3/c1-14(2)27-11-17(31-13-15-4-6-16(22)7-5-15)10-26(12-18(27)29)20(30)19-24-21-23-8-3-9-28(21)25-19/h3-9,14,17H,10-13H2,1-2H3
• InChIKey: OSKMKSBNAKLLOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-fluorophenyl)methoxy]-1-(propan-2-yl)-4-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1,4-diazepan-2-one
• IUPAC传统名: 6-[(4-fluorophenyl)methoxy]-1-isopropyl-4-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1,4-diazepan-2-one
• 别名: 6-[(4-fluorobenzyl)oxy]-1-isopropyl-4-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.403374
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.941915
• LogD (pH = 7.4): 1.941915
• Log P: 1.941915
• 摩尔折射率: 122.5789 cm^3
• 极化性: 41.480484 Å^3
• 极化表面积: 92.93 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: 7
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.36
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 4