9-methoxy-7-oxo-3-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-N-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 542524
• 分子式: C25H26N6O3S
• 平均质量: 490.57734
• 单一同位素质量: 490.17870972
• SMILES: c12c(c(cc(=O)n1CCN(Cc1n(ccc1)c1cnccc1)CC2)OC)C(=O)NCc1nccs1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1nccs1)CCN(CC2)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C25H26N6O3S/c1-34-21-14-23(32)31-12-11-29(17-19-5-3-9-30(19)18-4-2-7-26-15-18)10-6-20(31)24(21)25(33)28-16-22-27-8-13-35-22/h2-5,7-9,13-15H,6,10-12,16-17H2,1H3,(H,28,33)
• InChIKey: NPJXSQRWQFNPQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-oxo-3-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-N-(1,3-thiazol-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-7-oxo-3-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}-N-(1,3-thiazol-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-7-oxo-3-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 13.199026
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3729566
• LogD (pH = 7.4): 0.20424573
• Log P: 0.40323597
• 摩尔折射率: 145.5232 cm^3
• 极化性: 51.431248 Å^3
• 极化表面积: 92.59 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: 7
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.98
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 6