1-[(4-methoxyphenyl)methyl]-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 598227
• 分子式: C26H26N6O4
• 平均质量: 486.52244
• 单一同位素质量: 486.20155334
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CC(=O)N(CC(C1)OCc1cnccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2cccnc2)CN(CC1=O)C(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C26H26N6O4/c1-35-21-7-5-19(6-8-21)14-30-15-22(36-18-20-4-2-9-27-12-20)16-31(17-24(30)33)26(34)23-13-29-32-11-3-10-28-25(23)32/h2-13,22H,14-18H2,1H3
• InChIKey: XSDJCCZSBLAYJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxyphenyl)methyl]-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-[(4-methoxyphenyl)methyl]-4-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-(4-methoxybenzyl)-4-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.388502
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.9240761
• LogD (pH = 7.4): 0.98340166
• Log P: 0.98422706
• 摩尔折射率: 142.6218 cm^3
• 极化性: 50.128895 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: 2.44
• LOG S: -2.58
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 6