methyl 7-oxo-3-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-9-(thiophen-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 344389
• 分子式: C25H25N5O4S
• 平均质量: 491.5621
• 单一同位素质量: 491.16272531
• SMILES: c12c(c(cc(=O)n1CCN(Cc1n(c3ncccn3)ccc1)CC2)OCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cccs2)cc(=O)n2c1CCN(CC2)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C25H25N5O4S/c1-33-24(32)23-20-7-11-28(16-18-5-2-10-29(18)25-26-8-4-9-27-25)12-13-30(20)22(31)15-21(23)34-17-19-6-3-14-35-19/h2-6,8-10,14-15H,7,11-13,16-17H2,1H3
• InChIKey: XVSCJTFRMYFIJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-9-(thiophen-2-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 7-oxo-3-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-9-(thiophen-2-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-9-(2-thienylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8168436
• LogD (pH = 7.4): 2.3068504
• Log P: 2.5196002
• 摩尔折射率: 144.6951 cm^3
• 极化性: 50.332176 Å^3
• 极化表面积: 89.79 Å^2
• 可自由旋转的化学键: 8
• 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: -3.75
• 极化表面积: 91.48 Å^2
• 可自由旋转的化学键: 7