6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1,4-diazepan-2-one

• ChemBase编号: 638710
• 分子式: C23H28N6O4
• 平均质量: 452.50622
• 单一同位素质量: 452.21720341
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CC(=O)N(CC(C1)OCc1cc(OC)ccc1)CC(C)C
• Canonical SMILES: COc1cccc(c1)COC1CN(CC(=O)N(C1)CC(C)C)C(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C23H28N6O4/c1-16(2)11-27-12-19(33-15-17-6-4-7-18(10-17)32-3)13-28(14-20(27)30)22(31)21-25-23-24-8-5-9-29(23)26-21/h4-10,16,19H,11-15H2,1-3H3
• InChIKey: OETYLOCUQGMANM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3-methoxyphenyl)methoxy]-1-(2-methylpropyl)-4-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1,4-diazepan-2-one
• 别名: 1-isobutyl-6-[(3-methoxybenzyl)oxy]-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: 18.42913
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0624752
• LogD (pH = 7.4): 2.0624752
• Log P: 2.0624752
• 摩尔折射率: 133.4025 cm^3
• 极化性: 46.121464 Å^3
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.74
• LOG S: -2.44
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 5