3-[(3,4-dimethylphenyl)methyl]-9-methoxy-7-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 454287
• 分子式: C26H33N5O3
• 平均质量: 463.57192
• 单一同位素质量: 463.25833994
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)C)C)OC)C(=O)NCCCn1nccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCCn1cccn1)CCN(CC2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C26H33N5O3/c1-19-6-7-21(16-20(19)2)18-29-13-8-22-25(23(34-3)17-24(32)31(22)15-14-29)26(33)27-9-4-11-30-12-5-10-28-30/h5-7,10,12,16-17H,4,8-9,11,13-15,18H2,1-3H3,(H,27,33)
• InChIKey: LKQNEIMPHSIINY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-dimethylphenyl)methyl]-9-methoxy-7-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 3-[(3,4-dimethylphenyl)methyl]-9-methoxy-7-oxo-N-[3-(pyrazol-1-yl)propyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(3,4-dimethylbenzyl)-9-methoxy-7-oxo-N-[3-(1H-pyrazol-1-yl)propyl]-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 15.22452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.55070144
• LogD (pH = 7.4): 1.1451206
• Log P: 1.5993397
• 摩尔折射率: 146.8424 cm^3
• 极化性: 50.578064 Å^3
• 极化表面积: 79.7 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: 6
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.91
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 7