9-methoxy-3-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-7-oxo-N-(thiophen-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase编号: 426913
• 分子式: C22H25N5O5S
• 平均质量: 471.5294
• 单一同位素质量: 471.15763993
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)C1=NN(C(=O)CC1)C)CC2)OC)C(=O)NCc1sccc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cccs1)CCN(CC2)C(=O)C1=NN(C(=O)CC1)C
• InChI: InChI=1S/C22H25N5O5S/c1-25-18(28)6-5-15(24-25)22(31)26-8-7-16-20(21(30)23-13-14-4-3-11-33-14)17(32-2)12-19(29)27(16)10-9-26/h3-4,11-12H,5-10,13H2,1-2H3,(H,23,30)
• InChIKey: SXJZJPVSIIHGJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-(1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-7-oxo-N-(thiophen-2-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-3-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)-7-oxo-N-(thiophen-2-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-3-[(1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)carbonyl]-7-oxo-N-(2-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: 14.760047
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5929525
• LogD (pH = 7.4): -0.59295166
• Log P: -0.59295166
• 摩尔折射率: 123.4786 cm^3
• 极化性: 45.860004 Å^3
• 极化表面积: 111.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -5.11
• 极化表面积: 113.31 Å^2
• 可自由旋转的化学键: 4