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

• ChemBase编号: 426011
• 分子式: C22H22N4O5S2
• 平均质量: 486.56388
• 单一同位素质量: 486.10316182
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CSc1ncccn1)CC2)OCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cscc2)cc(=O)n2c1CCN(CC2)C(=O)CSc1ncccn1
• InChI: InChI=1S/C22H22N4O5S2/c1-30-21(29)20-16-3-7-25(19(28)14-33-22-23-5-2-6-24-22)8-9-26(16)18(27)11-17(20)31-12-15-4-10-32-13-15/h2,4-6,10-11,13H,3,7-9,12,14H2,1H3
• InChIKey: WWGRLGYXSAYTSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.716612
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.99945587
• LogD (pH = 7.4): 0.99951947
• Log P: 0.9995203
• 摩尔折射率: 127.3451 cm^3
• 极化性: 47.688198 Å^3
• 极化表面积: 101.93 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: 7
• 质子供体: 0
• Log P: 1.52
• LOG S: -4.17
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 7