methyl 9-[3-(dimethylamino)propoxy]-7-oxo-3-[4-(1H-pyrazol-1-yl)benzoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 583620
• 分子式: C26H31N5O5
• 平均质量: 493.55484
• 单一同位素质量: 493.23251912
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ccc(n3nccc3)cc1)CC2)OCCCN(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCCN(C)C)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C26H31N5O5/c1-28(2)12-5-17-36-22-18-23(32)30-16-15-29(14-10-21(30)24(22)26(34)35-3)25(33)19-6-8-20(9-7-19)31-13-4-11-27-31/h4,6-9,11,13,18H,5,10,12,14-17H2,1-3H3
• InChIKey: UWEGKQKTUOLCAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[3-(dimethylamino)propoxy]-7-oxo-3-[4-(1H-pyrazol-1-yl)benzoyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-[3-(dimethylamino)propoxy]-7-oxo-3-[4-(pyrazol-1-yl)benzoyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-[3-(dimethylamino)propoxy]-7-oxo-3-[4-(1H-pyrazol-1-yl)benzoyl]-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): -2.6045356
• LogD (pH = 7.4): -1.2787073
• Log P: 0.76646864
• 摩尔折射率: 138.5277 cm^3
• 极化性: 51.976704 Å^3
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.78
• 极化表面积: 98.9 Å^2
• 可自由旋转的化学键: 7