methyl 3-(2,6-dimethylpyrimidine-4-carbonyl)-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 595147
• 分子式: C24H26N4O5S
• 平均质量: 482.55204
• 单一同位素质量: 482.16239095
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1nc(nc(c1)C)C)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C24H26N4O5S/c1-15-13-18(26-16(2)25-15)23(30)27-8-6-19-22(24(31)32-3)20(14-21(29)28(19)10-9-27)33-11-7-17-5-4-12-34-17/h4-5,12-14H,6-11H2,1-3H3
• InChIKey: UFKAANVTCJZWNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2,6-dimethylpyrimidine-4-carbonyl)-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(2,6-dimethylpyrimidine-4-carbonyl)-7-oxo-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-7-oxo-9-[2-(2-thienyl)ethoxy]-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): 1.965991
• LogD (pH = 7.4): 1.9660941
• Log P: 1.9660954
• 摩尔折射率: 129.1576 cm^3
• 极化性: 47.844837 Å^3
• 极化表面积: 101.93 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: 0
• Log P: 1.68
• LOG S: -5.22
• 极化表面积: 103.62 Å^2
• 可自由旋转的化学键: 6