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

• ChemBase编号: 392990
• 分子式: C22H27N5O3S
• 平均质量: 441.54648
• 单一同位素质量: 441.18346075
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(n(nc1)C)C)CC2)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cscc1)CCN(CC2)Cc1cnn(c1C)C
• InChI: InChI=1S/C22H27N5O3S/c1-15-17(12-24-25(15)2)13-26-6-4-18-21(22(29)23-11-16-5-9-31-14-16)19(30-3)10-20(28)27(18)8-7-26/h5,9-10,12,14H,4,6-8,11,13H2,1-3H3,(H,23,29)
• InChIKey: WCMPDDGQGWLHCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.768999
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1740208
• LogD (pH = 7.4): 0.24443156
• Log P: 0.41529277
• 摩尔折射率: 134.6737 cm^3
• 极化性: 45.574234 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -4.28
• 极化表面积: 81.39 Å^2
• 可自由旋转的化学键: 5